AHexCer (O-16:2)16:1;2O/18:3;O

SpectraBase Compound ID	DjxOeIEmnN4
InChI	InChI=1S/C56H97NO10/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-49(60)55(64)57-47(48(59)42-39-36-33-30-27-21-18-15-12-9-6-3)46-65-56-54(53(63)52(62)50(45-58)66-56)67-51(61)44-41-38-35-32-29-25-23-20-17-14-11-8-5-2/h7,10,13,16,19,22,25,29,35,38-39,42,47-50,52-54,56,58-60,62-63H,4-6,8-9,11-12,14-15,17-18,20-21,23-24,26-28,30-34,36-37,40-41,43-46H2,1-3H3,(H,57,64)/b10-7+,16-13+,22-19+,29-25-,38-35+,42-39?
InChIKey	IAYWZWNWXJGIBJ-BKVHODSXNA-N Google Search
Mol Weight	944.4 g/mol
Molecular Formula	C56H97NO10
Exact Mass	943.711248 g/mol

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SpectraBase Spectrum ID	8xs4d3XJnbk
Name	AHexCer (O-16:2)16:1;2O/18:3;O
Classification	Sphingolipids [SP]
Comments	Acylhexosylceramide
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	943.711248317 u
Formula	C56H97NO10
InChI	InChI=1S/C56H97NO10/c1-4-7-10-13-16-19-22-24-26-28-31-34-37-40-43-49(60)55(64)57-47(48(59)42-39-36-33-30-27-21-18-15-12-9-6-3)46-65-56-54(53(63)52(62)50(45-58)66-56)67-51(61)44-41-38-35-32-29-25-23-20-17-14-11-8-5-2/h7,10,13,16,19,22,25,29,35,38-39,42,47-50,52-54,56,58-60,62-63H,4-6,8-9,11-12,14-15,17-18,20-21,23-24,26-28,30-34,36-37,40-41,43-46H2,1-3H3,(H,57,64)/b10-7+,16-13+,22-19+,29-25-,38-35+,42-39?
InChIKey	IAYWZWNWXJGIBJ-BKVHODSXNA-N
Ion Polarity	N
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+HCOO]-
SMILES	CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CC\C=C\C\C=C/CCCCCCCC)NC(=O)C(O)CCCCCCCC\C=C\C=C\C=C\CC
Sample Comments	theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES