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

SpectraBase Compound ID	7pvn5mKwWDg
InChI	InChI=1S/C55H93NO10/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-50(60)66-53-52(62)51(61)49(44-57)65-55(53)64-45-46(47(58)41-38-35-32-29-26-23-20-17-14-11-8-5-2)56-54(63)48(59)42-39-36-33-30-27-24-21-18-15-12-9-6-3/h7,10,13,16,19,22,25,27-28,30-31,34,38,41,46-49,51-53,55,57-59,61-62H,4-6,8-9,11-12,14-15,17-18,20-21,23-24,26,29,32-33,35-37,39-40,42-45H2,1-3H3,(H,56,63)/b10-7+,16-13+,22-19-,28-25-,30-27-,34-31+,41-38?
InChIKey	AUZOCOQEHZZLNM-WKDHFXNHNA-N Google Search
Mol Weight	928.3 g/mol
Molecular Formula	C55H93NO10
Exact Mass	927.679948 g/mol

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SpectraBase Spectrum ID	3iY1fiSn5Z8
Name	AHexCer (O-16:5)17:1;2O/16:1;O
Classification	Sphingolipids [SP]
Comments	Acylhexosylceramide
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	927.679948189 u
Formula	C55H93NO10
InChI	InChI=1S/C55H93NO10/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-50(60)66-53-52(62)51(61)49(44-57)65-55(53)64-45-46(47(58)41-38-35-32-29-26-23-20-17-14-11-8-5-2)56-54(63)48(59)42-39-36-33-30-27-24-21-18-15-12-9-6-3/h7,10,13,16,19,22,25,27-28,30-31,34,38,41,46-49,51-53,55,57-59,61-62H,4-6,8-9,11-12,14-15,17-18,20-21,23-24,26,29,32-33,35-37,39-40,42-45H2,1-3H3,(H,56,63)/b10-7+,16-13+,22-19-,28-25-,30-27-,34-31+,41-38?
InChIKey	AUZOCOQEHZZLNM-WKDHFXNHNA-N
Ion Polarity	P
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+H]+
SMILES	CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCC\C=C\C=C/C=C\C=C\C=C\CC)NC(=O)C(O)CCCC\C=C/CCCCCCCC
Sample Comments	theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES