AHexCer (O-14:1)16:1;2O/22:6;O

SpectraBase Compound ID	9BJGetM0J5h
InChI	InChI=1S/C58H97NO10/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-31-33-36-39-42-45-51(62)57(66)59-49(50(61)44-41-38-35-32-29-20-17-14-11-8-5-2)48-67-58-56(55(65)54(64)52(47-60)68-58)69-53(63)46-43-40-37-34-30-21-18-15-12-9-6-3/h7,10,15-16,18-19,23-24,26-27,31,33,39,41-42,44,49-52,54-56,58,60-62,64-65H,4-6,8-9,11-14,17,20-22,25,28-30,32,34-38,40,43,45-48H2,1-3H3,(H,59,66)/b10-7-,18-15-,19-16-,24-23-,27-26-,33-31-,42-39-,44-41?
InChIKey	BPTVSQROWZSZOZ-COFJEZBMNA-N Google Search
Mol Weight	968.4 g/mol
Molecular Formula	C58H97NO10
Exact Mass	967.711248 g/mol

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SpectraBase Spectrum ID	4OemJ5YWU6A
Name	AHexCer (O-14:1)16:1;2O/22:6;O
Classification	Sphingolipids [SP]
Comments	Acylhexosylceramide
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	967.711248317 u
Formula	C58H97NO10
InChI	InChI=1S/C58H97NO10/c1-4-7-10-13-16-19-22-23-24-25-26-27-28-31-33-36-39-42-45-51(62)57(66)59-49(50(61)44-41-38-35-32-29-20-17-14-11-8-5-2)48-67-58-56(55(65)54(64)52(47-60)68-58)69-53(63)46-43-40-37-34-30-21-18-15-12-9-6-3/h7,10,15-16,18-19,23-24,26-27,31,33,39,41-42,44,49-52,54-56,58,60-62,64-65H,4-6,8-9,11-14,17,20-22,25,28-30,32,34-38,40,43,45-48H2,1-3H3,(H,59,66)/b10-7-,18-15-,19-16-,24-23-,27-26-,33-31-,42-39-,44-41?
InChIKey	BPTVSQROWZSZOZ-COFJEZBMNA-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)CCCCCCC\C=C/CCCC)NC(=O)C(O)C\C=C/C\C=C/C\C=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