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NAGly 20:0/22:5

View entire compound with spectra: 3 MS (LC)

NAGly 20:0/22:5
SpectraBase Compound ID EOcCksMorWM
InChI InChI=1S/C44H75NO5/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-39-44(49)50-41(37-34-35-38-42(46)45-40-43(47)48)36-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,26,28,32,36,41H,3-5,7,9-11,13,15-17,19-21,23-25,27,29-31,33-35,37-40H2,1-2H3,(H,45,46)(H,47,48)/b8-6-,14-12-,22-18-,28-26-,36-32-
InChIKey CUCUULQXCNVKHD-BJKYZVOJNA-N
Mol Weight 698.1 g/mol
Molecular Formula C44H75NO5
Exact Mass 697.564525 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 1FjIskB14cf
Name NAGly 20:0/22:5
Classification Fatty acyls [FA]
Comments N-acyl glycine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 697.564524514 u
Formula C44H75NO5
InChI InChI=1S/C44H75NO5/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-39-44(49)50-41(37-34-35-38-42(46)45-40-43(47)48)36-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,22,26,28,32,36,41H,3-5,7,9-11,13,15-17,19-21,23-25,27,29-31,33-35,37-40H2,1-2H3,(H,45,46)(H,47,48)/b8-6-,14-12-,22-18-,28-26-,36-32-
InChIKey CUCUULQXCNVKHD-BJKYZVOJNA-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/C=C\C/C=C\C%10CCCCC(=O)%20.CCCCCCCCCCCCCCCCCCCC(=O)O%10
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES