HexCer 30:5;3O(FA 17:2)

SpectraBase Compound ID	HBswzfylgCZ
InChI	InChI=1S/C53H89NO10/c1-3-5-7-9-11-13-14-15-18-21-25-29-33-37-41-49(58)62-42-38-34-30-26-22-19-16-17-20-24-28-32-36-40-48(57)54-45(46(56)39-35-31-27-23-12-10-8-6-4-2)44-63-53-52(61)51(60)50(59)47(43-55)64-53/h4,6,9,11-12,14-15,17,20,23,28,32,35,39,45-47,50-53,55-56,59-61H,3,5,7-8,10,13,16,18-19,21-22,24-27,29-31,33-34,36-38,40-44H2,1-2H3,(H,54,57)/b6-4+,11-9-,15-14-,20-17-,23-12+,32-28-,39-35+
InChIKey	NQMKXGKSBLCJSQ-XGYLBCCANA-N Google Search
Mol Weight	900.3 g/mol
Molecular Formula	C53H89NO10
Exact Mass	899.648648 g/mol

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SpectraBase Spectrum ID	8JXY2GMK4v0
Name	HexCer 30:5;3O(FA 17:2)
Classification	Sphingolipids [SP]
Comments	Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	899.648648060 u
Formula	C53H89NO10
InChI	InChI=1S/C53H89NO10/c1-3-5-7-9-11-13-14-15-18-21-25-29-33-37-41-49(58)62-42-38-34-30-26-22-19-16-17-20-24-28-32-36-40-48(57)54-45(46(56)39-35-31-27-23-12-10-8-6-4-2)44-63-53-52(61)51(60)50(59)47(43-55)64-53/h4,6,9,11-12,14-15,17,20,23,28,32,35,39,45-47,50-53,55-56,59-61H,3,5,7-8,10,13,16,18-19,21-22,24-27,29-31,33-34,36-38,40-44H2,1-2H3,(H,54,57)/b6-4+,11-9-,15-14-,20-17-,23-12+,32-28-,39-35+
InChIKey	NQMKXGKSBLCJSQ-XGYLBCCANA-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	CCCC\C=C/C\C=C/CCCCCCCC(=O)OCCCCCCCC\C=C/C\C=C/CCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\C
Sample Comments	theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES