NAGlySer 26:0/22:5

SpectraBase Compound ID	OafiCQmycr
InChI	InChI=1S/C53H92N2O7/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45-52(59)62-48(42-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2)43-40-41-44-50(57)54-46-51(58)55-49(47-56)53(60)61/h6,8,12,14,18,28,32,34,38,42,48-49,56H,3-5,7,9-11,13,15-17,19-27,29-31,33,35-37,39-41,43-47H2,1-2H3,(H,54,57)(H,55,58)(H,60,61)/b8-6-,14-12-,28-18-,34-32-,42-38-
InChIKey	LGZGLMAVOTZVHT-QPOOZXTENA-N Google Search
Mol Weight	869.3 g/mol
Molecular Formula	C53H92N2O7
Exact Mass	868.690453 g/mol

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SpectraBase Spectrum ID	IL91CD0HZXW
Name	NAGlySer 26:0/22:5
Classification	Fatty acyls [FA]
Comments	N-acyl glycyl serine
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	868.690453303 u
Formula	C53H92N2O7
InChI	InChI=1S/C53H92N2O7/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-37-39-45-52(59)62-48(42-38-36-34-32-30-28-18-16-14-12-10-8-6-4-2)43-40-41-44-50(57)54-46-51(58)55-49(47-56)53(60)61/h6,8,12,14,18,28,32,34,38,42,48-49,56H,3-5,7,9-11,13,15-17,19-27,29-31,33,35-37,39-41,43-47H2,1-2H3,(H,54,57)(H,55,58)(H,60,61)/b8-6-,14-12-,28-18-,34-32-,42-38-
InChIKey	LGZGLMAVOTZVHT-QPOOZXTENA-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+NH4]+
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCC(=O)NCC(=O)NC(CO)C(O)=O)\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