| SpectraBase Spectrum ID |
8hCcWE0wyyH |
| Name |
Hex2Cer 36:9;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Dihexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
873.523841466 u |
| Formula |
C48H75NO13 |
| InChI |
InChI=1S/C48H75NO13/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-24-26-28-30-32-40(53)49-36(37(52)31-29-27-25-23-12-10-8-6-4-2)35-59-47-45(58)43(56)46(39(34-51)61-47)62-48-44(57)42(55)41(54)38(33-50)60-48/h4-7,11-13,15-16,18-19,21-23,26,28-29,31,36-39,41-48,50-52,54-58H,3,8-10,14,17,20,24-25,27,30,32-35H2,1-2H3,(H,49,53)/b6-4+,7-5-,13-11-,16-15-,19-18-,22-21-,23-12+,28-26-,31-29+ |
| InChIKey |
UOIZQJWWKLUMRX-TUTHWOMANA-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/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)NC(COC1OC(CO)C(OC2OC(CO)C(O)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 |
