| SpectraBase Compound ID | A05vX9RyJot |
|---|---|
| InChI | InChI=1S/C70H123NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-34-35-37-39-41-43-45-47-49-51-53-55-57-59-64(73)63(62-78-70-69(77)68(76)67(75)65(61-72)79-70)71-66(74)60-58-56-54-52-50-48-46-44-42-40-38-36-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,33,38,40,44,46,50,52,63-65,67-70,72-73,75-77H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31-32,34-37,39,41-43,45,47-49,51,53-62H2,1-2H3,(H,71,74)/b8-6-,14-12-,20-18-,26-24-,33-30-,40-38-,46-44-,52-50- |
| InChIKey | DTGCHXFNTQZHME-ZIJCQHIZNA-N |
| Mol Weight | 1106.8 g/mol |
| Molecular Formula | C70H123NO8 |
| Exact Mass | 1105.92487 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | ClKXelzpZfO |
|---|---|
| Name | HexCer 34:0;2O/30:8 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1105.924869917 u |
| Formula | C70H123NO8 |
| InChI | InChI=1S/C70H123NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-34-35-37-39-41-43-45-47-49-51-53-55-57-59-64(73)63(62-78-70-69(77)68(76)67(75)65(61-72)79-70)71-66(74)60-58-56-54-52-50-48-46-44-42-40-38-36-33-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,26,30,33,38,40,44,46,50,52,63-65,67-70,72-73,75-77H,3-5,7,9-11,13,15-17,19,21-23,25,27-29,31-32,34-37,39,41-43,45,47-49,51,53-62H2,1-2H3,(H,71,74)/b8-6-,14-12-,20-18-,26-24-,33-30-,40-38-,46-44-,52-50- |
| InChIKey | DTGCHXFNTQZHME-ZIJCQHIZNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCC\C=C/C\C=C/C\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 |