| SpectraBase Spectrum ID |
KMcd4EjM4aQ |
| Name |
AHexCer (O-16:2)16:1;2O/20:4;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Acylhexosylceramide |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
969.726898382 u |
| Formula |
C58H99NO10 |
| InChI |
InChI=1S/C58H99NO10/c1-4-7-10-13-16-19-22-24-25-26-28-30-33-36-39-42-45-51(62)57(66)59-49(50(61)44-41-38-35-32-29-21-18-15-12-9-6-3)48-67-58-56(55(65)54(64)52(47-60)68-58)69-53(63)46-43-40-37-34-31-27-23-20-17-14-11-8-5-2/h16,19,24-25,27-28,30-31,36-37,39-41,44,49-52,54-56,58,60-62,64-65H,4-15,17-18,20-23,26,29,32-35,38,42-43,45-48H2,1-3H3,(H,59,66)/b19-16-,25-24-,30-28-,31-27-,39-36-,40-37+,44-41? |
| InChIKey |
ICVPTUJAHYLOQF-BCWLOGFFNA-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 |
CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CC\C=C\C\C=C/CCCCCCCC)NC(=O)C(O)CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
