| SpectraBase Spectrum ID |
IDJuC05JEMx |
| Name |
HexCer 25:2;2O/36:2 |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1071.940519981 u |
| Formula |
C67H125NO8 |
| InChI |
InChI=1S/C67H125NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-43-45-47-49-51-53-55-57-63(71)68-60(59-75-67-66(74)65(73)64(72)62(58-69)76-67)61(70)56-54-52-50-48-46-44-42-40-38-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21,23,46,48,54,56,60-62,64-67,69-70,72-74H,3-14,16,18-20,22,24-45,47,49-53,55,57-59H2,1-2H3,(H,68,71)/b17-15-,23-21-,48-46+,56-54+ |
| InChIKey |
IQTOLJRWGGKIHW-DPTGHHSLNA-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 |
CCCCCCCCCCCCCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
