AHexCer (O-20:4)16:1;2O/17:2;O

SpectraBase Compound ID	24KEEfBkyvy
InChI	InChI=1S/C59H101NO10/c1-4-7-10-13-16-19-22-24-25-26-27-29-32-35-38-41-44-47-54(64)70-57-56(66)55(65)53(48-61)69-59(57)68-49-50(51(62)45-42-39-36-33-30-21-18-15-12-9-6-3)60-58(67)52(63)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,24-25,27,29,35,38,42,45,50-53,55-57,59,61-63,65-66H,4-7,9-10,12-15,18,21-23,26,28,30-34,36-37,39-41,43-44,46-49H2,1-3H3,(H,60,67)/b11-8+,19-16-,20-17+,25-24-,29-27-,38-35-,45-42?
InChIKey	QQUZCRHKWFOGTG-OBSRLSKXNA-N Google Search
Mol Weight	984.5 g/mol
Molecular Formula	C59H101NO10
Exact Mass	983.742548 g/mol

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SpectraBase Spectrum ID	JXs0nFLnwYR
Name	AHexCer (O-20:4)16:1;2O/17:2;O
Classification	Sphingolipids [SP]
Comments	Acylhexosylceramide
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	983.742548446 u
Formula	C59H101NO10
InChI	InChI=1S/C59H101NO10/c1-4-7-10-13-16-19-22-24-25-26-27-29-32-35-38-41-44-47-54(64)70-57-56(66)55(65)53(48-61)69-59(57)68-49-50(51(62)45-42-39-36-33-30-21-18-15-12-9-6-3)60-58(67)52(63)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,24-25,27,29,35,38,42,45,50-53,55-57,59,61-63,65-66H,4-7,9-10,12-15,18,21-23,26,28,30-34,36-37,39-41,43-44,46-49H2,1-3H3,(H,60,67)/b11-8+,19-16-,20-17+,25-24-,29-27-,38-35-,45-42?
InChIKey	QQUZCRHKWFOGTG-OBSRLSKXNA-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=C/CCCCC)NC(=O)C(O)CCCCCCCC\C=C\C\C=C\CC
Sample Comments	theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES