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

SpectraBase Compound ID	CfKjUFA6wFH
InChI	InChI=1S/C55H91NO10/c1-4-7-10-13-16-19-22-24-27-30-33-36-39-42-48(59)54(63)56-46(47(58)41-38-35-32-29-26-21-18-15-12-9-6-3)45-64-55-53(52(62)51(61)49(44-57)65-55)66-50(60)43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h7-8,10-11,14,16-17,19-20,23,25,28,31,34,38,41,46-49,51-53,55,57-59,61-62H,4-6,9,12-13,15,18,21-22,24,26-27,29-30,32-33,35-37,39-40,42-45H2,1-3H3,(H,56,63)/b10-7+,11-8+,17-14+,19-16+,23-20-,28-25-,34-31+,41-38?
InChIKey	JQTCMIPOHQRDLK-OZIXAZFVNA-N Google Search
Mol Weight	926.3 g/mol
Molecular Formula	C55H91NO10
Exact Mass	925.664298 g/mol

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SpectraBase Spectrum ID	2tH66BGLsIq
Name	AHexCer (O-16:5)16:1;2O/17:2;O
Classification	Sphingolipids [SP]
Comments	Acylhexosylceramide
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	925.664298124 u
Formula	C55H91NO10
InChI	InChI=1S/C55H91NO10/c1-4-7-10-13-16-19-22-24-27-30-33-36-39-42-48(59)54(63)56-46(47(58)41-38-35-32-29-26-21-18-15-12-9-6-3)45-64-55-53(52(62)51(61)49(44-57)65-55)66-50(60)43-40-37-34-31-28-25-23-20-17-14-11-8-5-2/h7-8,10-11,14,16-17,19-20,23,25,28,31,34,38,41,46-49,51-53,55,57-59,61-62H,4-6,9,12-13,15,18,21-22,24,26-27,29-30,32-33,35-37,39-40,42-45H2,1-3H3,(H,56,63)/b10-7+,11-8+,17-14+,19-16+,23-20-,28-25-,34-31+,41-38?
InChIKey	JQTCMIPOHQRDLK-OZIXAZFVNA-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	CCCCCCCCCCCC=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)CCCCCCCC\C=C\C\C=C\CC
Sample Comments	theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES