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PI-Cer 24:2;2O/21:1;O
SpectraBase Compound ID AXtOmQ4nDQr
InChI InChI=1S/C51H96NO12P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(54)43(41-63-65(61,62)64-51-49(59)47(57)46(56)48(58)50(51)60)52-45(55)40-42(53)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h26,28-29,31,37,39,42-44,46-51,53-54,56-60H,3-25,27,30,32-36,38,40-41H2,1-2H3,(H,52,55)(H,61,62)/b28-26-,31-29+,39-37+
InChIKey ZTBBVPWEOMKXRG-PYJPFRTPNA-N
Mol Weight 946.3 g/mol
Molecular Formula C51H96NO12P
Exact Mass 945.667015 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 8f5GcipRyzt
Name PI-Cer 24:2;2O/21:1;O
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 945.667014521 u
Formula C51H96NO12P
InChI InChI=1S/C51H96NO12P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-44(54)43(41-63-65(61,62)64-51-49(59)47(57)46(56)48(58)50(51)60)52-45(55)40-42(53)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h26,28-29,31,37,39,42-44,46-51,53-54,56-60H,3-25,27,30,32-36,38,40-41H2,1-2H3,(H,52,55)(H,61,62)/b28-26-,31-29+,39-37+
InChIKey ZTBBVPWEOMKXRG-PYJPFRTPNA-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-H]-
SMILES CCCCCCCCCCCCCCC\C=C\CC\C=C\C(O)C(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)NC(=O)CC(O)CCCCC\C=C/CCCCCCCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES