| SpectraBase Compound ID | ABkh2juChBk |
|---|---|
| InChI | InChI=1S/C68H113NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-34-36-38-40-42-44-46-48-50-52-54-56-58-64(72)69-61(60-76-68-67(75)66(74)65(73)63(59-70)77-68)62(71)57-55-53-51-49-47-45-43-41-39-37-35-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29-30,32,34,38-41,44,46-47,49,55,57,61-63,65-68,70-71,73-75H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,31,33,35-37,42-43,45,48,50-54,56,58-60H2,1-2H3,(H,69,72)/b7-5-,13-11-,19-17-,25-23-,30-29-,34-32-,40-38-,41-39+,46-44-,49-47+,57-55+ |
| InChIKey | RWJDNLMUCAAXHJ-GUFDXHLWNA-N |
| Mol Weight | 1072.7 g/mol |
| Molecular Formula | C68H113NO8 |
| Exact Mass | 1071.84662 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8VqtvA6eAPy |
|---|---|
| Name | HexCer 30:3;2O/32:8 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1071.846619595 u |
| Formula | C68H113NO8 |
| InChI | InChI=1S/C68H113NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-31-32-34-36-38-40-42-44-46-48-50-52-54-56-58-64(72)69-61(60-76-68-67(75)66(74)65(73)63(59-70)77-68)62(71)57-55-53-51-49-47-45-43-41-39-37-35-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29-30,32,34,38-41,44,46-47,49,55,57,61-63,65-68,70-71,73-75H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,31,33,35-37,42-43,45,48,50-54,56,58-60H2,1-2H3,(H,69,72)/b7-5-,13-11-,19-17-,25-23-,30-29-,34-32-,40-38-,41-39+,46-44-,49-47+,57-55+ |
| InChIKey | RWJDNLMUCAAXHJ-GUFDXHLWNA-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 | CCCCCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCC\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 |