| SpectraBase Spectrum ID |
6X3XCEGvr1k |
| Name |
PI-Cer 50:4;3O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1013.729614779 u |
| Formula |
C56H104NO12P |
| InChI |
InChI=1S/C56H104NO12P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-38-39-41-43-47(58)45-50(60)57-48(49(59)44-42-40-37-10-8-6-4-2)46-68-70(66,67)69-56-54(64)52(62)51(61)53(63)55(56)65/h8,10,19-20,22-23,42,44,47-49,51-56,58-59,61-65H,3-7,9,11-18,21,24-41,43,45-46H2,1-2H3,(H,57,60)(H,66,67)/b10-8+,20-19-,23-22-,44-42+ |
| InChIKey |
NBSRZWUSPZWBIY-MESSGGJJNA-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 |
CCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
