AHexCer (O-16:5)17:1;2O/14:0;O

SpectraBase Compound ID	7JS1zwlVnrs
InChI	InChI=1S/C53H91NO10/c1-4-7-10-13-16-19-22-24-26-29-32-35-38-41-48(58)64-51-50(60)49(59)47(42-55)63-53(51)62-43-44(45(56)39-36-33-30-28-25-23-20-17-14-11-8-5-2)54-52(61)46(57)40-37-34-31-27-21-18-15-12-9-6-3/h7,10,13,16,19,22,24,26,29,32,36,39,44-47,49-51,53,55-57,59-60H,4-6,8-9,11-12,14-15,17-18,20-21,23,25,27-28,30-31,33-35,37-38,40-43H2,1-3H3,(H,54,61)/b10-7+,16-13+,22-19-,26-24-,32-29+,39-36?
InChIKey	QPJMDMCMAVMANG-MAWPCIAQNA-N Google Search
Mol Weight	902.3 g/mol
Molecular Formula	C53H91NO10
Exact Mass	901.664298 g/mol

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SpectraBase Spectrum ID	BHruaygFUvj
Name	AHexCer (O-16:5)17:1;2O/14:0;O
Classification	Sphingolipids [SP]
Comments	Acylhexosylceramide
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	901.664298124 u
Formula	C53H91NO10
InChI	InChI=1S/C53H91NO10/c1-4-7-10-13-16-19-22-24-26-29-32-35-38-41-48(58)64-51-50(60)49(59)47(42-55)63-53(51)62-43-44(45(56)39-36-33-30-28-25-23-20-17-14-11-8-5-2)54-52(61)46(57)40-37-34-31-27-21-18-15-12-9-6-3/h7,10,13,16,19,22,24,26,29,32,36,39,44-47,49-51,53,55-57,59-60H,4-6,8-9,11-12,14-15,17-18,20-21,23,25,27-28,30-31,33-35,37-38,40-43H2,1-3H3,(H,54,61)/b10-7+,16-13+,22-19-,26-24-,32-29+,39-36?
InChIKey	QPJMDMCMAVMANG-MAWPCIAQNA-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)CCCCCCCCCCCC
Sample Comments	theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES