| SpectraBase Spectrum ID |
7YAY2hwvDZj |
| Name |
HexCer 57:4;3O(FA 20:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1322.133800056 u |
| Formula |
C83H151NO10 |
| InChI |
InChI=1S/C83H151NO10/c1-3-5-7-9-11-13-15-16-17-41-45-48-51-55-59-63-67-71-79(88)92-72-68-64-60-56-52-49-46-43-40-38-36-34-32-30-28-26-24-22-20-18-19-21-23-25-27-29-31-33-35-37-39-42-44-47-50-54-58-62-66-70-78(87)84-75(74-93-83-82(91)81(90)80(89)77(73-85)94-83)76(86)69-65-61-57-53-14-12-10-8-6-4-2/h11,13-14,16-19,22,24,53,65,69,75-77,80-83,85-86,89-91H,3-10,12,15,20-21,23,25-52,54-64,66-68,70-74H2,1-2H3,(H,84,87)/b13-11-,17-16-,19-18-,24-22-,53-14+,69-65+ |
| InChIKey |
DYBRHWJUFIKETR-KXOFBFLFNA-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 |
CCCCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
