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NAGly 20:4/24:2

View entire compound with spectra: 3 MS (LC)

NAGly 20:4/24:2
SpectraBase Compound ID 8Et1NpM5BO8
InChI InChI=1S/C46H77NO5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-33-37-41-46(51)52-43(39-35-31-29-32-36-40-44(48)47-42-45(49)50)38-34-30-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,16-18,20-22,25,27,43H,3-4,6,8-10,12,14-15,19,23-24,26,28-42H2,1-2H3,(H,47,48)(H,49,50)/b7-5-,13-11-,18-17-,21-16-,22-20-,27-25-
InChIKey DLVAMJZLZKUHNC-AIESARLCNA-N
Mol Weight 724.1 g/mol
Molecular Formula C46H77NO5
Exact Mass 723.580175 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 8g5QBX9miB0
Name NAGly 20:4/24:2
Classification Fatty acyls [FA]
Comments N-acyl glycine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 723.580174578 u
Formula C46H77NO5
InChI InChI=1S/C46H77NO5/c1-3-5-7-9-11-13-15-17-18-19-20-22-24-26-28-33-37-41-46(51)52-43(39-35-31-29-32-36-40-44(48)47-42-45(49)50)38-34-30-27-25-23-21-16-14-12-10-8-6-4-2/h5,7,11,13,16-18,20-22,25,27,43H,3-4,6,8-10,12,14-15,19,23-24,26,28-42H2,1-2H3,(H,47,48)(H,49,50)/b7-5-,13-11-,18-17-,21-16-,22-20-,27-25-
InChIKey DLVAMJZLZKUHNC-AIESARLCNA-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.CCCCCCC/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