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NAGly 20:4/22:2

View entire compound with spectra: 3 MS (LC)

NAGly 20:4/22:2
SpectraBase Compound ID HqnXtdSxNta
InChI InChI=1S/C44H73NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-31-35-39-44(49)50-41(36-32-28-25-23-21-14-12-10-8-6-4-2)37-33-29-27-30-34-38-42(46)45-40-43(47)48/h5,7,11-14,16-17,19-20,23,25,41H,3-4,6,8-10,15,18,21-22,24,26-40H2,1-2H3,(H,45,46)(H,47,48)/b7-5-,13-11-,14-12-,17-16-,20-19-,25-23-
InChIKey YJGQSYXNGLNERH-FJPPVGKFNA-N
Mol Weight 696.1 g/mol
Molecular Formula C44H73NO5
Exact Mass 695.548874 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 7zfNvTuYuZe
Name NAGly 20:4/22:2
Classification Fatty acyls [FA]
Comments N-acyl glycine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 695.548874450 u
Formula C44H73NO5
InChI InChI=1S/C44H73NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-24-26-31-35-39-44(49)50-41(36-32-28-25-23-21-14-12-10-8-6-4-2)37-33-29-27-30-34-38-42(46)45-40-43(47)48/h5,7,11-14,16-17,19-20,23,25,41H,3-4,6,8-10,15,18,21-22,24,26-40H2,1-2H3,(H,45,46)(H,47,48)/b7-5-,13-11-,14-12-,17-16-,20-19-,25-23-
InChIKey YJGQSYXNGLNERH-FJPPVGKFNA-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.CCCCC/C=C\C/C=C\CCCC%10CCCCCCCC(=O)%20.CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)O%10
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES