| SpectraBase Spectrum ID |
5OK4fzkREre |
| Name |
Hex3Cer 27:6;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Trihexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
915.482764497 u |
| Formula |
C45H73NO18 |
| InChI |
InChI=1S/C45H73NO18/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-33(51)46-28(29(50)22-20-8-6-4-2)27-59-43-39(57)36(54)41(31(25-48)61-43)64-45-40(58)37(55)42(32(26-49)62-45)63-44-38(56)35(53)34(52)30(24-47)60-44/h5,7,10-11,13-14,16-17,19-22,28-32,34-45,47-50,52-58H,3-4,6,8-9,12,15,18,23-27H2,1-2H3,(H,46,51)/b7-5-,11-10-,14-13-,17-16-,21-19-,22-20+ |
| InChIKey |
OYWXQVHDUXUAPN-PCRNCIRMNA-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 |
CCCC\C=C\C(O)C(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)NC(=O)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 |
