AHexCer (O-18:4)17:1;2O/17:3;O

SpectraBase Compound ID	3Gfd43twLYd
InChI	InChI=1S/C58H97NO10/c1-4-7-10-13-16-19-22-25-26-28-31-34-37-40-43-46-53(63)69-56-55(65)54(64)52(47-60)68-58(56)67-48-49(50(61)44-41-38-35-32-29-24-21-18-15-12-9-6-3)59-57(66)51(62)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h7-8,10-11,13,16-17,19-20,22,25-27,30,41,44,49-52,54-56,58,60-62,64-65H,4-6,9,12,14-15,18,21,23-24,28-29,31-40,42-43,45-48H2,1-3H3,(H,59,66)/b10-7+,11-8+,16-13+,20-17+,22-19+,26-25-,30-27+,44-41?
InChIKey	IPSJAUUPNSWHAC-PJZJYBBCNA-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	CrOkVNOz7gb
Name	AHexCer (O-18:4)17:1;2O/17:3;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/c1-4-7-10-13-16-19-22-25-26-28-31-34-37-40-43-46-53(63)69-56-55(65)54(64)52(47-60)68-58(56)67-48-49(50(61)44-41-38-35-32-29-24-21-18-15-12-9-6-3)59-57(66)51(62)45-42-39-36-33-30-27-23-20-17-14-11-8-5-2/h7-8,10-11,13,16-17,19-20,22,25-27,30,41,44,49-52,54-56,58,60-62,64-65H,4-6,9,12,14-15,18,21,23-24,28-29,31-40,42-43,45-48H2,1-3H3,(H,59,66)/b10-7+,11-8+,16-13+,20-17+,22-19+,26-25-,30-27+,44-41?
InChIKey	IPSJAUUPNSWHAC-PJZJYBBCNA-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+CH3COO]-
SMILES	CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCC\C=C/C=C/C=C/C=C/CC)NC(=O)C(O)CCCCC\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