NAGlySer 24:6/18:3

SpectraBase Compound ID	4YN8Xt0LF5f
InChI	InChI=1S/C47H72N2O7/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-35-39-46(53)56-42(36-32-28-26-12-10-8-6-4-2)37-33-30-31-34-38-44(51)48-40-45(52)49-43(41-50)47(54)55/h5-8,11-13,15-16,18-19,21-22,24-26,32,36,42-43,50H,3-4,9-10,14,17,20,23,27-31,33-35,37-41H2,1-2H3,(H,48,51)(H,49,52)(H,54,55)/b7-5-,8-6-,13-11-,16-15-,19-18-,22-21-,25-24-,26-12-,36-32-
InChIKey	PQSINXOQQADFQC-WSPBGMEENA-N Google Search
Mol Weight	777.1 g/mol
Molecular Formula	C47H72N2O7
Exact Mass	776.533953 g/mol

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SpectraBase Spectrum ID	GgJ7ztPONmL
Name	NAGlySer 24:6/18:3
Classification	Fatty acyls [FA]
Comments	N-acyl glycyl serine
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	776.533952659 u
Formula	C47H72N2O7
InChI	InChI=1S/C47H72N2O7/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-27-29-35-39-46(53)56-42(36-32-28-26-12-10-8-6-4-2)37-33-30-31-34-38-44(51)48-40-45(52)49-43(41-50)47(54)55/h5-8,11-13,15-16,18-19,21-22,24-26,32,36,42-43,50H,3-4,9-10,14,17,20,23,27-31,33-35,37-41H2,1-2H3,(H,48,51)(H,49,52)(H,54,55)/b7-5-,8-6-,13-11-,16-15-,19-18-,22-21-,25-24-,26-12-,36-32-
InChIKey	PQSINXOQQADFQC-WSPBGMEENA-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	CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)OC(CCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)\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