| SpectraBase Spectrum ID |
5KzvicKlpYJ |
| Name |
Hex2Cer 33:8;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Dihexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
833.492541337 u |
| Formula |
C45H71NO13 |
| InChI |
InChI=1S/C45H71NO13/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-37(50)46-33(34(49)28-26-24-22-20-14-12-10-8-6-4-2)32-56-44-42(55)40(53)43(36(31-48)58-44)59-45-41(54)39(52)38(51)35(30-47)57-45/h5-8,11,13-14,16-17,19-21,25-28,33-36,38-45,47-49,51-55H,3-4,9-10,12,15,18,22-24,29-32H2,1-2H3,(H,46,50)/b7-5-,8-6+,13-11-,17-16-,20-14+,21-19-,27-25-,28-26+ |
| InChIKey |
SRKYCFGUAYHPCW-OHZRCVHDNA-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 |
CC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(OC2OC(CO)C(O)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 |
