AHexCer (O-16:2)17:1;2O/18:3;O

SpectraBase Compound ID	4OigrefTrmd
InChI	InChI=1S/C57H99NO10/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-50(61)56(65)58-48(49(60)43-40-37-34-31-28-24-21-18-15-12-9-6-3)47-66-57-55(54(64)53(63)51(46-59)67-57)68-52(62)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7,10,13,16,19,22,26,30,36,39-40,43,48-51,53-55,57,59-61,63-64H,4-6,8-9,11-12,14-15,17-18,20-21,23-25,27-29,31-35,37-38,41-42,44-47H2,1-3H3,(H,58,65)/b10-7+,16-13+,22-19+,30-26-,39-36+,43-40?
InChIKey	CPRZLGUUADNMPT-ZEPZEMEFNA-N Google Search
Mol Weight	958.4 g/mol
Molecular Formula	C57H99NO10
Exact Mass	957.726898 g/mol

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SpectraBase Spectrum ID	KXz9K1riUJd
Name	AHexCer (O-16:2)17:1;2O/18:3;O
Classification	Sphingolipids [SP]
Comments	Acylhexosylceramide
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	957.726898382 u
Formula	C57H99NO10
InChI	InChI=1S/C57H99NO10/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-50(61)56(65)58-48(49(60)43-40-37-34-31-28-24-21-18-15-12-9-6-3)47-66-57-55(54(64)53(63)51(46-59)67-57)68-52(62)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7,10,13,16,19,22,26,30,36,39-40,43,48-51,53-55,57,59-61,63-64H,4-6,8-9,11-12,14-15,17-18,20-21,23-25,27-29,31-35,37-38,41-42,44-47H2,1-3H3,(H,58,65)/b10-7+,16-13+,22-19+,30-26-,39-36+,43-40?
InChIKey	CPRZLGUUADNMPT-ZEPZEMEFNA-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	CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CC\C=C\C\C=C/CCCCCCCC)NC(=O)C(O)CCCCCCCC\C=C\C=C\C=C\CC
Sample Comments	theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES