NAGlySer 22:6/25:0

SpectraBase Compound ID	KzSD7ooqAdc
InChI	InChI=1S/C52H88N2O7/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-36-40-44-51(58)61-47(41-37-33-30-28-26-24-18-16-14-12-10-8-6-4-2)42-38-34-32-35-39-43-49(56)53-45-50(57)54-48(46-55)52(59)60/h5,7,11,13,17,19,21-22,25,27,31,36,47-48,55H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32-35,37-46H2,1-2H3,(H,53,56)(H,54,57)(H,59,60)/b7-5-,13-11-,19-17-,22-21-,27-25-,36-31-
InChIKey	GDASXQWMSWKTHU-XBXZQDEBNA-N Google Search
Mol Weight	853.3 g/mol
Molecular Formula	C52H88N2O7
Exact Mass	852.659153 g/mol

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SpectraBase Spectrum ID	2GP8X7sgifn
Name	NAGlySer 22:6/25:0
Classification	Fatty acyls [FA]
Comments	N-acyl glycyl serine
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	852.659153175 u
Formula	C52H88N2O7
InChI	InChI=1S/C52H88N2O7/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-36-40-44-51(58)61-47(41-37-33-30-28-26-24-18-16-14-12-10-8-6-4-2)42-38-34-32-35-39-43-49(56)53-45-50(57)54-48(46-55)52(59)60/h5,7,11,13,17,19,21-22,25,27,31,36,47-48,55H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-30,32-35,37-46H2,1-2H3,(H,53,56)(H,54,57)(H,59,60)/b7-5-,13-11-,19-17-,22-21-,27-25-,36-31-
InChIKey	GDASXQWMSWKTHU-XBXZQDEBNA-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-H]-
SMILES	CCCCCCCCCCCCCCCCC(CCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)OC(=O)CC\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