| SpectraBase Spectrum ID |
5xZufNV9P5F |
| Name |
Hex3Cer 26:6;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Trihexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
901.467114432 u |
| Formula |
C44H71NO18 |
| InChI |
InChI=1S/C44H71NO18/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-32(50)45-27(28(49)21-19-6-4-2)26-58-42-38(56)35(53)40(30(24-47)60-42)63-44-39(57)36(54)41(31(25-48)61-44)62-43-37(55)34(52)33(51)29(23-46)59-43/h5,7,9-10,12-13,15-16,18-21,27-31,33-44,46-49,51-57H,3-4,6,8,11,14,17,22-26H2,1-2H3,(H,45,50)/b7-5-,10-9-,13-12-,16-15-,20-18-,21-19+ |
| InChIKey |
LGQRVSBXCHOODT-BAJXQVSJNA-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+HCOO]- |
| SMILES |
CCC\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 |
