| SpectraBase Spectrum ID |
GL1ThJ1Wpfb |
| Name |
Hex3Cer 25:5;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Trihexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
889.467114432 u |
| Formula |
C43H71NO18 |
| InChI |
InChI=1S/C43H71NO18/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-31(49)44-26(27(48)20-18-8-6-4-2)25-57-41-37(55)34(52)39(29(23-46)59-41)62-43-38(56)35(53)40(30(24-47)60-43)61-42-36(54)33(51)32(50)28(22-45)58-42/h5,7,10-11,13-14,16-18,20,26-30,32-43,45-48,50-56H,3-4,6,8-9,12,15,19,21-25H2,1-2H3,(H,44,49)/b7-5-,11-10-,14-13-,17-16-,20-18+ |
| InChIKey |
GYFKYPDZGRPHMQ-APAIMLLZNA-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)CC\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 |
