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

SpectraBase Compound ID	HYNCwvUMFXz
InChI	InChI=1S/C54H98NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45(56)43-48(58)55-46(44-66-68(64,65)67-54-52(62)50(60)49(59)51(61)53(54)63)47(57)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,24,26,32,34,40,42,45-47,49-54,56-57,59-63H,3-4,6,8-10,12,14-23,25,27-31,33,35-39,41,43-44H2,1-2H3,(H,55,58)(H,64,65)/b7-5-,13-11-,26-24+,34-32+,42-40+
InChIKey	JESRQXFCPVKOQC-RKQRNPIDNA-N Google Search
Mol Weight	984.3 g/mol
Molecular Formula	C54H98NO12P
Exact Mass	983.682665 g/mol

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SpectraBase Spectrum ID	4nAGne3LV0P
Name	PI-Cer 24:3;2O/24:2;O
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	983.682664586 u
Formula	C54H98NO12P
InChI	InChI=1S/C54H98NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-45(56)43-48(58)55-46(44-66-68(64,65)67-54-52(62)50(60)49(59)51(61)53(54)63)47(57)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,24,26,32,34,40,42,45-47,49-54,56-57,59-63H,3-4,6,8-10,12,14-23,25,27-31,33,35-39,41,43-44H2,1-2H3,(H,55,58)(H,64,65)/b7-5-,13-11-,26-24+,34-32+,42-40+
InChIKey	JESRQXFCPVKOQC-RKQRNPIDNA-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	CCCCCCCCCCC\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