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PI-Cer 36:4;3O

View entire compound with spectra: 2 MS (LC)

PI-Cer 36:4;3O
SpectraBase Compound ID 6ogNdrEG8BO
InChI InChI=1S/C42H76NO12P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-25-27-29-33(44)31-36(46)43-34(35(45)30-28-26-23-10-8-6-4-2)32-54-56(52,53)55-42-40(50)38(48)37(47)39(49)41(42)51/h5,7-8,10-12,28,30,33-35,37-42,44-45,47-51H,3-4,6,9,13-27,29,31-32H2,1-2H3,(H,43,46)(H,52,53)/b7-5-,10-8+,12-11-,30-28+
InChIKey PWVKSRAPVPFOSV-UFUWMCKGNA-N
Mol Weight 818.0 g/mol
Molecular Formula C42H76NO12P
Exact Mass 817.510514 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID GjIyP8TlVJc
Name PI-Cer 36:4;3O
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 817.510513877 u
Formula C42H76NO12P
InChI InChI=1S/C42H76NO12P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-25-27-29-33(44)31-36(46)43-34(35(45)30-28-26-23-10-8-6-4-2)32-54-56(52,53)55-42-40(50)38(48)37(47)39(49)41(42)51/h5,7-8,10-12,28,30,33-35,37-42,44-45,47-51H,3-4,6,9,13-27,29,31-32H2,1-2H3,(H,43,46)(H,52,53)/b7-5-,10-8+,12-11-,30-28+
InChIKey PWVKSRAPVPFOSV-UFUWMCKGNA-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 CCC\C=C\CC\C=C\C(O)C(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)NC(=O)CC(O)CCCCCCCCCCCCCC\C=C/C\C=C/CC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES