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NAOrn 22:0/20:3

View entire compound with spectra: 1 MS (LC)

NAOrn 22:0/20:3
SpectraBase Compound ID L1Pb8wZc2fd
InChI InChI=1S/C47H86N2O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-31-35-41-46(51)54-43(37-32-28-24-12-10-8-6-4-2)38-33-29-26-27-30-34-40-45(50)49-44(47(52)53)39-36-42-48/h6,8,12,24,32,37,43-44H,3-5,7,9-11,13-23,25-31,33-36,38-42,48H2,1-2H3,(H,49,50)(H,52,53)/b8-6-,24-12-,37-32-
InChIKey OUNYDRHBCPZWIM-VFZGANEHNA-N
Mol Weight 759.2 g/mol
Molecular Formula C47H86N2O5
Exact Mass 758.653674 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID uyJmlmsd7W
Name NAOrn 22:0/20:3
Classification Fatty acyls [FA]
Comments N-acyl ornithine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 758.653673872 u
Formula C47H86N2O5
InChI InChI=1S/C47H86N2O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-25-31-35-41-46(51)54-43(37-32-28-24-12-10-8-6-4-2)38-33-29-26-27-30-34-40-45(50)49-44(47(52)53)39-36-42-48/h6,8,12,24,32,37,43-44H,3-5,7,9-11,13-23,25-31,33-36,38-42,48H2,1-2H3,(H,49,50)(H,52,53)/b8-6-,24-12-,37-32-
InChIKey OUNYDRHBCPZWIM-VFZGANEHNA-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 CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC(=O)NC(CCCN)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