| SpectraBase Spectrum ID |
3lPqiN2F9Yb |
| Name |
HexCer 37:3;2O/42:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1322.206571076 u |
| Formula |
C85H159NO8 |
| InChI |
InChI=1S/C85H159NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-61-63-65-67-69-71-73-75-81(89)86-78(77-93-85-84(92)83(91)82(90)80(76-87)94-85)79(88)74-72-70-68-66-64-62-60-58-56-54-52-50-48-46-44-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,56,58,64,66,72,74,78-80,82-85,87-88,90-92H,3-14,16,18-20,22,24-55,57,59-63,65,67-71,73,75-77H2,1-2H3,(H,86,89)/b17-15-,23-21-,58-56+,66-64+,74-72+ |
| InChIKey |
ACLLBURXPLJJKE-OFLNVZAYNA-N |
| Ion Polarity |
P |
| 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+H]+ |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
