| SpectraBase Spectrum ID |
HG7bQEUZVPW |
| Name |
Hex3Cer 32:8;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Trihexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
981.529714690 u |
| Formula |
C50H79NO18 |
| InChI |
InChI=1S/C50H79NO18/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-38(56)51-33(34(55)27-25-23-21-19-12-10-8-6-4-2)32-64-48-44(62)41(59)46(36(30-53)66-48)69-50-45(63)42(60)47(37(31-54)67-50)68-49-43(61)40(58)39(57)35(29-52)65-49/h4-7,11-13,15-16,18-20,24-27,33-37,39-50,52-55,57-63H,3,8-10,14,17,21-23,28-32H2,1-2H3,(H,51,56)/b6-4+,7-5-,13-11-,16-15-,19-12+,20-18-,26-24-,27-25+ |
| InChIKey |
VKBVCHIDPMYLEO-ZXKCBNGSNA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\C |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
