| SpectraBase Spectrum ID |
3iALJHbkRK6 |
| Name |
PI-Cer 51:2;3O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1031.776564972 u |
| Formula |
C57H110NO12P |
| InChI |
InChI=1S/C57H110NO12P/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-48(59)46-51(61)58-49(50(60)45-43-8-6-4-2)47-69-71(67,68)70-57-55(65)53(63)52(62)54(64)56(57)66/h22-23,25-26,48-50,52-57,59-60,62-66H,3-21,24,27-47H2,1-2H3,(H,58,61)(H,67,68)/b23-22-,26-25- |
| InChIKey |
BUAXKTLPPKCJIV-GKKPSEFHNA-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 |
CCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)C(O)CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
