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NAGly 20:5/16:3

View entire compound with spectra: 3 MS (LC)

NAGly 20:5/16:3
SpectraBase Compound ID ENkEvfAhgPC
InChI InChI=1S/C38H57NO5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-25-29-33-38(43)44-35(30-26-22-8-6-4-2)31-27-23-21-24-28-32-36(40)39-34-37(41)42/h5-8,10-11,13-14,16-17,19-20,26-27,30-31,35H,3-4,9,12,15,18,21-25,28-29,32-34H2,1-2H3,(H,39,40)(H,41,42)/b7-5-,8-6-,11-10-,14-13-,17-16-,20-19-,30-26-,31-27-
InChIKey GPHVMVIRTFBYMU-NFXOOHQPNA-N
Mol Weight 607.9 g/mol
Molecular Formula C38H57NO5
Exact Mass 607.423674 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID CN1nWHY0LWh
Name NAGly 20:5/16:3
Classification Fatty acyls [FA]
Comments N-acyl glycine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 607.423673934 u
Formula C38H57NO5
InChI InChI=1S/C38H57NO5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-25-29-33-38(43)44-35(30-26-22-8-6-4-2)31-27-23-21-24-28-32-36(40)39-34-37(41)42/h5-8,10-11,13-14,16-17,19-20,26-27,30-31,35H,3-4,9,12,15,18,21-25,28-29,32-34H2,1-2H3,(H,39,40)(H,41,42)/b7-5-,8-6-,11-10-,14-13-,17-16-,20-19-,30-26-,31-27-
InChIKey GPHVMVIRTFBYMU-NFXOOHQPNA-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 OC(=O)CN%20.CC/C=C\C/C=C\C%10/C=C\CCCCCC(=O)%20.CC/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