| SpectraBase Compound ID | 3rOemQ7uO0 |
|---|---|
| InChI | InChI=1S/C66H103NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-62(70)67-59(58-74-66-65(73)64(72)63(71)61(57-68)75-66)60(69)55-53-51-49-47-45-43-41-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,24-25,27-28,30-31,33-34,36-37,39-40,44-47,53,55,59-61,63-66,68-69,71-73H,3-4,6,8-10,12,14-15,20,23,26,29,32,35,38,41-43,48-52,54,56-58H2,1-2H3,(H,67,70)/b7-5-,13-11-,18-16+,19-17-,22-21-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39-,46-44-,47-45+,55-53+ |
| InChIKey | CGQXUTCQPLQMQQ-ALGYPOBNNA-N |
| Mol Weight | 1038.5 g/mol |
| Molecular Formula | C66H103NO8 |
| Exact Mass | 1037.768369 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HYeRb86DmMR |
|---|---|
| Name | HexCer 20:3;2O/40:11 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1037.768369273 u |
| Formula | C66H103NO8 |
| InChI | InChI=1S/C66H103NO8/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-42-44-46-48-50-52-54-56-62(70)67-59(58-74-66-65(73)64(72)63(71)61(57-68)75-66)60(69)55-53-51-49-47-45-43-41-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,24-25,27-28,30-31,33-34,36-37,39-40,44-47,53,55,59-61,63-66,68-69,71-73H,3-4,6,8-10,12,14-15,20,23,26,29,32,35,38,41-43,48-52,54,56-58H2,1-2H3,(H,67,70)/b7-5-,13-11-,18-16+,19-17-,22-21-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39-,46-44-,47-45+,55-53+ |
| InChIKey | CGQXUTCQPLQMQQ-ALGYPOBNNA-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-H]- |
| SMILES | CCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCC\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/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |