Cer 20:0;2O/18:4;(3OH)(FA 19:5)

SpectraBase Compound ID	Z2bfRKVcej
InChI	InChI=1S/C57H95NO5/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-57(62)63-53(48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)51-56(61)58-54(52-59)55(60)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h7,9-10,12,15-16,18-19,21,24-25,27,30,32-33,35,41,44,53-55,59-60H,4-6,8,11,13-14,17,20,22-23,26,28-29,31,34,36-40,42-43,45-52H2,1-3H3,(H,58,61)/b10-7+,12-9+,18-15+,19-16+,24-21+,27-25+,33-30-,35-32+,44-41+
InChIKey	LCVXLJSZOHVGIO-UQTWWRIWNA-N Google Search
Mol Weight	874.4 g/mol
Molecular Formula	C57H95NO5
Exact Mass	873.721025 g/mol

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SpectraBase Spectrum ID	DBt9q30YnTt
Name	Cer 20:0;2O/18:4;(3OH)(FA 19:5)
Classification	Sphingolipids [SP]
Comments	Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	873.721025158 u
Formula	C57H95NO5
InChI	InChI=1S/C57H95NO5/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-50-57(62)63-53(48-45-42-39-36-33-30-24-21-18-15-12-9-6-3)51-56(61)58-54(52-59)55(60)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h7,9-10,12,15-16,18-19,21,24-25,27,30,32-33,35,41,44,53-55,59-60H,4-6,8,11,13-14,17,20,22-23,26,28-29,31,34,36-40,42-43,45-52H2,1-3H3,(H,58,61)/b10-7+,12-9+,18-15+,19-16+,24-21+,27-25+,33-30-,35-32+,44-41+
InChIKey	LCVXLJSZOHVGIO-UQTWWRIWNA-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+HCOO]-
SMILES	CCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCC\C=C/C=C/C=C/C=C/CC)OC(=O)CC\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CC
Sample Comments	theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES