| SpectraBase Compound ID | DvUadoA1tNw |
|---|---|
| InChI | InChI=1S/C68H103NO13/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-60(73)69-56(57(72)51-49-47-45-43-12-10-8-6-4-2)55-79-67-65(78)63(76)66(59(54-71)81-67)82-68-64(77)62(75)61(74)58(53-70)80-68/h4-7,11-13,15-16,18-19,21-22,24-25,27-28,30-31,33-34,36-37,39-40,42-44,49,51,56-59,61-68,70-72,74-78H,3,8-10,14,17,20,23,26,29,32,35,38,41,45-48,50,52-55H2,1-2H3,(H,69,73)/b6-4+,7-5-,13-11-,16-15-,19-18-,22-21-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39-,43-12+,44-42-,51-49+ |
| InChIKey | QMCPJIAVNHFAQL-VZXMBLPENA-N |
| Mol Weight | 1142.6 g/mol |
| Molecular Formula | C68H103NO13 |
| Exact Mass | 1141.742942 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 | 4IgDQhrMvaY |
|---|---|
| Name | Hex2Cer 56:15;2O |
| Classification | Sphingolipids [SP] |
| Comments | Dihexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1141.742942368 u |
| Formula | C68H103NO13 |
| InChI | InChI=1S/C68H103NO13/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-52-60(73)69-56(57(72)51-49-47-45-43-12-10-8-6-4-2)55-79-67-65(78)63(76)66(59(54-71)81-67)82-68-64(77)62(75)61(74)58(53-70)80-68/h4-7,11-13,15-16,18-19,21-22,24-25,27-28,30-31,33-34,36-37,39-40,42-44,49,51,56-59,61-68,70-72,74-78H,3,8-10,14,17,20,23,26,29,32,35,38,41,45-48,50,52-55H2,1-2H3,(H,69,73)/b6-4+,7-5-,13-11-,16-15-,19-18-,22-21-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39-,43-12+,44-42-,51-49+ |
| InChIKey | QMCPJIAVNHFAQL-VZXMBLPENA-N |
| Ion Polarity | N |
| 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+CH3COO]- |
| SMILES | CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\C |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |