| SpectraBase Spectrum ID |
CKtF0KBmqYl |
| Name |
HexCer 18:3;2O/41:5;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1067.836448833 u |
| Formula |
C65H113NO10 |
| InChI |
InChI=1S/C65H113NO10/c1-3-5-7-9-11-13-15-17-29-33-37-41-45-49-53-61(70)74-54-50-46-42-38-34-30-26-24-22-20-18-19-21-23-25-28-32-36-40-44-48-52-60(69)66-57(56-75-65-64(73)63(72)62(71)59(55-67)76-65)58(68)51-47-43-39-35-31-27-16-14-12-10-8-6-4-2/h9,11-12,14-15,17,30-31,34-35,42,46-47,51,57-59,62-65,67-68,71-73H,3-8,10,13,16,18-29,32-33,36-41,43-45,48-50,52-56H2,1-2H3,(H,66,69)/b11-9-,14-12+,17-15-,34-30-,35-31+,46-42-,51-47+ |
| InChIKey |
SBOHFJMRSCFAOH-JFINMQQUNA-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 |
CCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCC\C=C/C\C=C/CCOC(=O)CCCCCCC\C=C/C\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
