NAGly 26:7/20:3

SpectraBase Compound ID	71oHAgmvR3d
InChI	InChI=1S/C48H73NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-35-39-43-48(53)54-45(40-36-32-28-12-10-8-6-4-2)41-37-33-30-31-34-38-42-46(50)49-44-47(51)52/h5-8,11-13,15-16,18-19,21-22,24-25,27-29,36,40,45H,3-4,9-10,14,17,20,23,26,30-35,37-39,41-44H2,1-2H3,(H,49,50)(H,51,52)/b7-5-,8-6-,13-11-,16-15-,19-18-,22-21-,25-24-,28-12-,29-27-,40-36-
InChIKey	RJUNXYZSVKNVLD-OIQXGQEZNA-N Google Search
Mol Weight	744.1 g/mol
Molecular Formula	C48H73NO5
Exact Mass	743.548874 g/mol

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SpectraBase Spectrum ID	KTkCAZbZFkE
Name	NAGly 26:7/20:3
Classification	Fatty acyls [FA]
Comments	N-acyl glycine
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	743.548874450 u
Formula	C48H73NO5
InChI	InChI=1S/C48H73NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-35-39-43-48(53)54-45(40-36-32-28-12-10-8-6-4-2)41-37-33-30-31-34-38-42-46(50)49-44-47(51)52/h5-8,11-13,15-16,18-19,21-22,24-25,27-29,36,40,45H,3-4,9-10,14,17,20,23,26,30-35,37-39,41-44H2,1-2H3,(H,49,50)(H,51,52)/b7-5-,8-6-,13-11-,16-15-,19-18-,22-21-,25-24-,28-12-,29-27-,40-36-
InChIKey	RJUNXYZSVKNVLD-OIQXGQEZNA-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	OC(=O)CN%20.CC/C=C\C/C=C\C/C=C\C%10CCCCCCCCC(=O)%20.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O%10
Sample Comments	theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES