PI-Cer 26:3;2O/24:2;O

SpectraBase Compound ID	EYGPyvw9OnP
InChI	InChI=1S/C56H102NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(59)48(46-68-70(66,67)69-56-54(64)52(62)51(61)53(63)55(56)65)57-50(60)45-47(58)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,26,28,34,36,42,44,47-49,51-56,58-59,61-65H,3-5,7,9-11,13,15-25,27,29-33,35,37-41,43,45-46H2,1-2H3,(H,57,60)(H,66,67)/b8-6-,14-12-,28-26+,36-34+,44-42+
InChIKey	JZWKKRGCZMBFMY-VSTUDHETNA-N Google Search
Mol Weight	1012.4 g/mol
Molecular Formula	C56H102NO12P
Exact Mass	1011.713965 g/mol

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SpectraBase Spectrum ID	BR5AbrhnJ9c
Name	PI-Cer 26:3;2O/24:2;O
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	1011.713964714 u
Formula	C56H102NO12P
InChI	InChI=1S/C56H102NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(59)48(46-68-70(66,67)69-56-54(64)52(62)51(61)53(63)55(56)65)57-50(60)45-47(58)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,26,28,34,36,42,44,47-49,51-56,58-59,61-65H,3-5,7,9-11,13,15-25,27,29-33,35,37-41,43,45-46H2,1-2H3,(H,57,60)(H,66,67)/b8-6-,14-12-,28-26+,36-34+,44-42+
InChIKey	JZWKKRGCZMBFMY-VSTUDHETNA-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	CCCCCCCCCCCCC\C=C\CC\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