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PI-Cer 34:5;3O

View entire compound with spectra: 2 MS (LC)

PI-Cer 34:5;3O
SpectraBase Compound ID BN3dtAEKFES
InChI InChI=1S/C40H70NO12P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-31(42)29-34(44)41-32(33(43)28-26-24-22-19-12-10-8-6-4-2)30-52-54(50,51)53-40-38(48)36(46)35(45)37(47)39(40)49/h4,6,11-13,15-16,19,26,28,31-33,35-40,42-43,45-49H,3,5,7-10,14,17-18,20-25,27,29-30H2,1-2H3,(H,41,44)(H,50,51)/b6-4+,13-11-,16-15-,19-12+,28-26+
InChIKey IOIJPAWECVZTCK-BKCGDWCUNA-N
Mol Weight 788.0 g/mol
Molecular Formula C40H70NO12P
Exact Mass 787.463564 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 5fpHygOBk9V
Name PI-Cer 34:5;3O
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 787.463563684 u
Formula C40H70NO12P
InChI InChI=1S/C40H70NO12P/c1-3-5-7-9-11-13-14-15-16-17-18-20-21-23-25-27-31(42)29-34(44)41-32(33(43)28-26-24-22-19-12-10-8-6-4-2)30-52-54(50,51)53-40-38(48)36(46)35(45)37(47)39(40)49/h4,6,11-13,15-16,19,26,28,31-33,35-40,42-43,45-49H,3,5,7-10,14,17-18,20-25,27,29-30H2,1-2H3,(H,41,44)(H,50,51)/b6-4+,13-11-,16-15-,19-12+,28-26+
InChIKey IOIJPAWECVZTCK-BKCGDWCUNA-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 CCCCC\C=C/C\C=C/CCCCCCCC(O)CC(=O)NC(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\C
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES