| SpectraBase Spectrum ID |
NGEchSySwf |
| Name |
Hex3Cer 37:9;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Trihexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1049.592314947 u |
| Formula |
C55H87NO18 |
| InChI |
InChI=1S/C55H87NO18/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-33-43(61)56-38(39(60)32-30-28-26-24-14-12-10-8-6-4-2)37-69-53-49(67)46(64)51(41(35-58)71-53)74-55-50(68)47(65)52(42(36-59)72-55)73-54-48(66)45(63)44(62)40(34-57)70-54/h5-8,11,13-14,16-17,19-20,22-24,27,29-30,32,38-42,44-55,57-60,62-68H,3-4,9-10,12,15,18,21,25-26,28,31,33-37H2,1-2H3,(H,56,61)/b7-5-,8-6+,13-11-,17-16-,20-19-,23-22-,24-14+,29-27-,32-30+ |
| InChIKey |
CUVLKTWKBRQDBP-ROOFROAXNA-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)CC\C=C/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 |
