| SpectraBase Spectrum ID |
8o9UpccelD2 |
| Name |
Hex3Cer 33:8;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Trihexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
995.545364754 u |
| Formula |
C51H81NO18 |
| InChI |
InChI=1S/C51H81NO18/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-39(57)52-34(35(56)28-26-24-22-20-14-12-10-8-6-4-2)33-65-49-45(63)42(60)47(37(31-54)67-49)70-51-46(64)43(61)48(38(32-55)68-51)69-50-44(62)41(59)40(58)36(30-53)66-50/h5-8,11,13-14,16-17,19-21,25-28,34-38,40-51,53-56,58-64H,3-4,9-10,12,15,18,22-24,29-33H2,1-2H3,(H,52,57)/b7-5-,8-6+,13-11-,17-16-,20-14+,21-19-,27-25-,28-26+ |
| InChIKey |
ORLBNGZDYBNPHL-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(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 |
