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

SpectraBase Compound ID	GiDCFNpu7hm
InChI	InChI=1S/C54H91NO10/c1-4-7-10-13-16-19-22-24-27-30-33-36-39-42-49(59)65-52-51(61)50(60)48(43-56)64-54(52)63-44-45(46(57)40-37-34-31-28-25-21-18-15-12-9-6-3)55-53(62)47(58)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,13,16,19,22,24,26-27,29-30,33,37,40,45-48,50-52,54,56-58,60-61H,4-6,8-9,11-12,14-15,17-18,20-21,23,25,28,31-32,34-36,38-39,41-44H2,1-3H3,(H,55,62)/b10-7+,16-13+,22-19-,27-24-,29-26-,33-30+,40-37?
InChIKey	RLHLQKNMGPRQPW-YVWOYNJCNA-N Google Search
Mol Weight	914.3 g/mol
Molecular Formula	C54H91NO10
Exact Mass	913.664298 g/mol

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SpectraBase Spectrum ID	HHlh1BQjUHz
Name	AHexCer (O-16:5)16:1;2O/16:1;O
Classification	Sphingolipids [SP]
Comments	Acylhexosylceramide
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	913.664298124 u
Formula	C54H91NO10
InChI	InChI=1S/C54H91NO10/c1-4-7-10-13-16-19-22-24-27-30-33-36-39-42-49(59)65-52-51(61)50(60)48(43-56)64-54(52)63-44-45(46(57)40-37-34-31-28-25-21-18-15-12-9-6-3)55-53(62)47(58)41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7,10,13,16,19,22,24,26-27,29-30,33,37,40,45-48,50-52,54,56-58,60-61H,4-6,8-9,11-12,14-15,17-18,20-21,23,25,28,31-32,34-36,38-39,41-44H2,1-3H3,(H,55,62)/b10-7+,16-13+,22-19-,27-24-,29-26-,33-30+,40-37?
InChIKey	RLHLQKNMGPRQPW-YVWOYNJCNA-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)CCCC\C=C/CCCCCCCC
Sample Comments	theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES