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

SpectraBase Compound ID	E7v0UTnUZKI
InChI	InChI=1S/C54H89NO10/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/h8,11,14,17,20,23-24,26-27,29,32-33,35-37,40,45-48,50-52,54,56-58,60-61H,4-7,9-10,12-13,15-16,18-19,21-22,25,28,30-31,34,38-39,41-44H2,1-3H3,(H,55,62)/b11-8+,17-14+,23-20-,27-24-,29-26-,35-32+,36-33+,40-37?
InChIKey	RAPKTXSJYRYLNK-GPUPBOHGNA-N Google Search
Mol Weight	912.3 g/mol
Molecular Formula	C54H89NO10
Exact Mass	911.648648 g/mol

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SpectraBase Spectrum ID	nrPXDw1xwO
Name	AHexCer (O-16:2)16:1;2O/16:5;O
Classification	Sphingolipids [SP]
Comments	Acylhexosylceramide
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	911.648648060 u
Formula	C54H89NO10
InChI	InChI=1S/C54H89NO10/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/h8,11,14,17,20,23-24,26-27,29,32-33,35-37,40,45-48,50-52,54,56-58,60-61H,4-7,9-10,12-13,15-16,18-19,21-22,25,28,30-31,34,38-39,41-44H2,1-3H3,(H,55,62)/b11-8+,17-14+,23-20-,27-24-,29-26-,35-32+,36-33+,40-37?
InChIKey	RAPKTXSJYRYLNK-GPUPBOHGNA-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)CC\C=C\C\C=C/CCCCCCCC)NC(=O)C(O)CC\C=C\C=C/C=C\C=C\C=C\CC
Sample Comments	theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES