| SpectraBase Spectrum ID |
51RNa30pYK0 |
| Name |
AHexCer (O-20:4)17:1;2O/26:0;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1127.930349219 u |
| Formula |
C69H125NO10 |
| InChI |
InChI=1S/C69H125NO10/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-35-36-38-41-44-47-50-53-56-62(73)68(77)70-60(61(72)55-52-49-46-43-40-24-21-18-15-12-9-6-3)59-78-69-67(66(76)65(75)63(58-71)79-69)80-64(74)57-54-51-48-45-42-39-37-34-28-26-23-20-17-14-11-8-5-2/h17,20,26,28,37,39,45,48,52,55,60-63,65-67,69,71-73,75-76H,4-16,18-19,21-25,27,29-36,38,40-44,46-47,49-51,53-54,56-59H2,1-3H3,(H,70,77)/b20-17-,28-26-,39-37-,48-45-,55-52? |
| InChIKey |
AVXILAUKDZOWKY-GHSHCVBGNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)C(O)C=CCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
