| SpectraBase Spectrum ID |
62btrJXd9U |
| Name |
HexCer 21:3;2O/38:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1057.888484407 u |
| Formula |
C65H119NO9 |
| InChI |
InChI=1S/C65H119NO9/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-54-59(69)64(73)66-57(56-74-65-63(72)62(71)61(70)60(55-67)75-65)58(68)53-51-49-47-45-43-41-39-20-18-16-14-12-10-8-6-4-2/h18,20,24-25,27-28,43,45,51,53,57-63,65,67-72H,3-17,19,21-23,26,29-42,44,46-50,52,54-56H2,1-2H3,(H,66,73)/b20-18+,25-24-,28-27-,45-43+,53-51+ |
| InChIKey |
CQHDHLBJOGXYGJ-SFQXXMKQNA-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 |
CCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
