AHexCer (O-16:2)18:1;2O/16:5;O

SpectraBase Compound ID	Dus6x2B3tNd
InChI	InChI=1S/C56H93NO10/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-48(59)47(57-55(64)49(60)43-40-37-34-31-27-24-21-18-15-12-9-6-3)46-65-56-54(53(63)52(62)50(45-58)66-56)67-51(61)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,15,18,21,24,26-27,29,31,34-35,37-39,42,47-50,52-54,56,58-60,62-63H,4-8,10-11,13-14,16-17,19-20,22-23,25,28,30,32-33,36,40-41,43-46H2,1-3H3,(H,57,64)/b12-9+,18-15+,24-21-,29-26-,31-27-,37-34+,38-35+,42-39?
InChIKey	AMWHSJWDHQWZPX-DMCYYSSMNA-N Google Search
Mol Weight	940.4 g/mol
Molecular Formula	C56H93NO10
Exact Mass	939.679948 g/mol

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SpectraBase Spectrum ID	3c57MeM0GdU
Name	AHexCer (O-16:2)18:1;2O/16:5;O
Classification	Sphingolipids [SP]
Comments	Acylhexosylceramide
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	939.679948189 u
Formula	C56H93NO10
InChI	InChI=1S/C56H93NO10/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-48(59)47(57-55(64)49(60)43-40-37-34-31-27-24-21-18-15-12-9-6-3)46-65-56-54(53(63)52(62)50(45-58)66-56)67-51(61)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,15,18,21,24,26-27,29,31,34-35,37-39,42,47-50,52-54,56,58-60,62-63H,4-8,10-11,13-14,16-17,19-20,22-23,25,28,30,32-33,36,40-41,43-46H2,1-3H3,(H,57,64)/b12-9+,18-15+,24-21-,29-26-,31-27-,37-34+,38-35+,42-39?
InChIKey	AMWHSJWDHQWZPX-DMCYYSSMNA-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	CCCCCCCCCCCCCC=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