| SpectraBase Spectrum ID |
HZWbVFZgENU |
| Name |
HexCer 55:4;3O(FA 21:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1308.118149992 u |
| Formula |
C82H149NO10 |
| InChI |
InChI=1S/C82H149NO10/c1-3-5-7-9-11-13-15-16-17-18-41-44-47-50-54-58-62-66-70-78(87)91-71-67-63-59-55-51-48-45-42-39-37-35-33-31-29-27-25-23-21-19-20-22-24-26-28-30-32-34-36-38-40-43-46-49-53-57-61-65-69-77(86)83-74(73-92-82-81(90)80(89)79(88)76(72-84)93-82)75(85)68-64-60-56-52-14-12-10-8-6-4-2/h13-15,17-19,21,25,27,52,64,68,74-76,79-82,84-85,88-90H,3-12,16,20,22-24,26,28-51,53-63,65-67,69-73H2,1-2H3,(H,83,86)/b15-13-,18-17-,21-19-,27-25-,52-14+,68-64+ |
| InChIKey |
SFVCOJCSNBUZGH-KUZBYZSLNA-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+CH3COO]- |
| SMILES |
CCCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCOC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
