Cer 21:0;2O/20:3;(3OH)(FA 16:5)

SpectraBase Compound ID	5AbmQIR9KsB
InChI	InChI=1S/C57H97NO5/c1-4-7-10-13-16-19-22-25-27-29-32-34-37-40-43-46-49-55(60)54(52-59)58-56(61)51-53(48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2)63-57(62)50-47-44-41-38-35-30-24-21-18-15-12-9-6-3/h9,12,15,17-18,20-21,24,26,28,30,33,35-36,38,41,53-55,59-60H,4-8,10-11,13-14,16,19,22-23,25,27,29,31-32,34,37,39-40,42-52H2,1-3H3,(H,58,61)/b12-9+,18-15+,20-17-,24-21-,28-26-,35-30-,36-33-,41-38+
InChIKey	BTAWIVDNNNOFJE-SVXPKUSSNA-N Google Search
Mol Weight	876.4 g/mol
Molecular Formula	C57H97NO5
Exact Mass	875.736675 g/mol

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SpectraBase Spectrum ID	FpAHusanJqT
Name	Cer 21:0;2O/20:3;(3OH)(FA 16:5)
Classification	Sphingolipids [SP]
Comments	Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	875.736675222 u
Formula	C57H97NO5
InChI	InChI=1S/C57H97NO5/c1-4-7-10-13-16-19-22-25-27-29-32-34-37-40-43-46-49-55(60)54(52-59)58-56(61)51-53(48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2)63-57(62)50-47-44-41-38-35-30-24-21-18-15-12-9-6-3/h9,12,15,17-18,20-21,24,26,28,30,33,35-36,38,41,53-55,59-60H,4-8,10-11,13-14,16,19,22-23,25,27,29,31-32,34,37,39-40,42-52H2,1-3H3,(H,58,61)/b12-9+,18-15+,20-17-,24-21-,28-26-,35-30-,36-33-,41-38+
InChIKey	BTAWIVDNNNOFJE-SVXPKUSSNA-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+CH3COO]-
SMILES	CCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCC\C=C/C\C=C/C\C=C/CCCCC)OC(=O)CCC\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