| SpectraBase Spectrum ID |
AnPcK0Rs2ps |
| Name |
HexCer 36:3;2O/40:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1280.159620883 u |
| Formula |
C82H153NO8 |
| InChI |
InChI=1S/C82H153NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-36-37-38-39-40-42-44-46-48-50-52-54-56-58-60-62-64-66-68-70-72-78(86)83-75(74-90-82-81(89)80(88)79(87)77(73-84)91-82)76(85)71-69-67-65-63-61-59-57-55-53-51-49-47-45-43-41-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,53,55,61,63,69,71,75-77,79-82,84-85,87-89H,3-14,16,18-20,22,24-52,54,56-60,62,64-68,70,72-74H2,1-2H3,(H,83,86)/b17-15-,23-21-,55-53+,63-61+,71-69+ |
| InChIKey |
WWCMKBIZEYKDHN-HGEDALSONA-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 |
CCCCCCCCCCCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
