| SpectraBase Spectrum ID |
JBylmmf5sr5 |
| Name |
HexCer 17:3;2O/41:5;2O |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1053.820798768 u |
| Formula |
C64H111NO10 |
| InChI |
InChI=1S/C64H111NO10/c1-3-5-7-9-11-13-15-17-28-32-36-40-44-48-52-60(69)73-53-49-45-41-37-33-29-26-24-22-20-18-19-21-23-25-27-31-35-39-43-47-51-59(68)65-56(55-74-64-63(72)62(71)61(70)58(54-66)75-64)57(67)50-46-42-38-34-30-16-14-12-10-8-6-4-2/h9-12,15,17,29-30,33-34,41,45-46,50,56-58,61-64,66-67,70-72H,3-8,13-14,16,18-28,31-32,35-40,42-44,47-49,51-55H2,1-2H3,(H,65,68)/b11-9-,12-10+,17-15-,33-29-,34-30+,45-41-,50-46+ |
| InChIKey |
QPGBSLRDPDWKAH-RVFNNWEVNA-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 |
CCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCC\C=C/C\C=C/CCOC(=O)CCCCCCC\C=C/C\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
