AHexCer (O-17:1)18:1;2O/16:4;O

SpectraBase Compound ID	AVqmtGUndHq
InChI	InChI=1S/C57H99NO10/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-52(62)68-55-54(64)53(63)51(46-59)67-57(55)66-47-48(49(60)43-40-37-34-31-29-26-23-20-17-14-11-8-5-2)58-56(65)50(61)44-41-38-35-32-28-24-21-18-15-12-9-6-3/h9,12,15,18,21,24,27-28,30,32,40,43,48-51,53-55,57,59-61,63-64H,4-8,10-11,13-14,16-17,19-20,22-23,25-26,29,31,33-39,41-42,44-47H2,1-3H3,(H,58,65)/b12-9+,18-15+,24-21-,30-27-,32-28-,43-40?
InChIKey	GLHQZRXEQXOTSJ-PFPPKDOUNA-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	1RsDCZnNoqY
Name	AHexCer (O-17:1)18:1;2O/16:4;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/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-52(62)68-55-54(64)53(63)51(46-59)67-57(55)66-47-48(49(60)43-40-37-34-31-29-26-23-20-17-14-11-8-5-2)58-56(65)50(61)44-41-38-35-32-28-24-21-18-15-12-9-6-3/h9,12,15,18,21,24,27-28,30,32,40,43,48-51,53-55,57,59-61,63-64H,4-8,10-11,13-14,16-17,19-20,22-23,25-26,29,31,33-39,41-42,44-47H2,1-3H3,(H,58,65)/b12-9+,18-15+,24-21-,30-27-,32-28-,43-40?
InChIKey	GLHQZRXEQXOTSJ-PFPPKDOUNA-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	CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCC\C=C/CCCCCCCCC)NC(=O)C(O)CCCC\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