| SpectraBase Compound ID | 12gzI3HgLph |
|---|---|
| InChI | InChI=1S/C78H127NO10/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-37-39-41-43-45-48-51-54-57-60-63-66-73(83)89-76-75(85)74(84)72(67-80)88-78(76)87-68-69(70(81)64-61-58-55-52-49-46-24-21-18-15-12-9-6-3)79-77(86)71(82)65-62-59-56-53-50-47-44-42-40-38-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-34,36-37,40-43,47,50,61,64,69-72,74-76,78,80-82,84-85H,4-6,9,12-15,18,21-24,29-30,35,38-39,44-46,48-49,51-60,62-63,65-68H2,1-3H3,(H,79,86)/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,33-31-,34-32-,37-36-,42-40-,43-41-,50-47-,64-61? |
| InChIKey | ADLKIZCVBZMLQH-ATMRAGSCNA-N |
| Mol Weight | 1238.9 g/mol |
| Molecular Formula | C78H127NO10 |
| Exact Mass | 1237.945999 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 5kzYQBxD17A |
|---|---|
| Name | AHexCer (O-28:6)18:1;2O/26:6;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1237.945999283 u |
| Formula | C78H127NO10 |
| InChI | InChI=1S/C78H127NO10/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-36-37-39-41-43-45-48-51-54-57-60-63-66-73(83)89-76-75(85)74(84)72(67-80)88-78(76)87-68-69(70(81)64-61-58-55-52-49-46-24-21-18-15-12-9-6-3)79-77(86)71(82)65-62-59-56-53-50-47-44-42-40-38-34-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-17,19-20,25-28,31-34,36-37,40-43,47,50,61,64,69-72,74-76,78,80-82,84-85H,4-6,9,12-15,18,21-24,29-30,35,38-39,44-46,48-49,51-60,62-63,65-68H2,1-3H3,(H,79,86)/b10-7-,11-8-,19-16-,20-17-,27-25-,28-26-,33-31-,34-32-,37-36-,42-40-,43-41-,50-47-,64-61? |
| InChIKey | ADLKIZCVBZMLQH-ATMRAGSCNA-N |
| Ion Polarity | P |
| Literature Reference | Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI | https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion | [M+H]+ |
| SMILES | CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)NC(=O)C(O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |