AHexCer (O-16:5)18:1;2O/17:0;O

SpectraBase Compound ID	CYqY88nEVKC
InChI	InChI=1S/C57H99NO10/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(60)48(58-56(65)50(61)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)47-66-57-55(54(64)53(63)51(46-59)67-57)68-52(62)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h9,12,15,18,21,24,27,30,33,36,40,43,48-51,53-55,57,59-61,63-64H,4-8,10-11,13-14,16-17,19-20,22-23,25-26,28-29,31-32,34-35,37-39,41-42,44-47H2,1-3H3,(H,58,65)/b12-9+,18-15+,24-21-,30-27-,36-33+,43-40?
InChIKey	NMUOWAJWXFGLKG-KXKSPIDWNA-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	9xtYlB8IuLX
Name	AHexCer (O-16:5)18:1;2O/17:0;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/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(60)48(58-56(65)50(61)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)47-66-57-55(54(64)53(63)51(46-59)67-57)68-52(62)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h9,12,15,18,21,24,27,30,33,36,40,43,48-51,53-55,57,59-61,63-64H,4-8,10-11,13-14,16-17,19-20,22-23,25-26,28-29,31-32,34-35,37-39,41-42,44-47H2,1-3H3,(H,58,65)/b12-9+,18-15+,24-21-,30-27-,36-33+,43-40?
InChIKey	NMUOWAJWXFGLKG-KXKSPIDWNA-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	CCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1OC(=O)CCC\C=C\C=C/C=C\C=C\C=C\CC)C(O)C=CCCCCCCCCCCCCC
Sample Comments	theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES