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NAOrn 23:0/20:4

View entire compound with spectra: 1 MS (LC)

NAOrn 23:0/20:4
SpectraBase Compound ID 9CC9uyGZSJa
InChI InChI=1S/C48H86N2O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-36-42-47(52)55-44(38-33-30-28-26-24-14-12-10-8-6-4-2)39-34-32-35-41-46(51)50-45(48(53)54)40-37-43-49/h6,8,12,14,26,28,33,38,44-45H,3-5,7,9-11,13,15-25,27,29-32,34-37,39-43,49H2,1-2H3,(H,50,51)(H,53,54)/b8-6-,14-12-,28-26-,38-33-
InChIKey DFICPECLKTZVCP-WGLYRFDFNA-N
Mol Weight 771.2 g/mol
Molecular Formula C48H86N2O5
Exact Mass 770.653674 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 6QyQR1tD8qt
Name NAOrn 23:0/20:4
Classification Fatty acyls [FA]
Comments N-acyl ornithine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 770.653673872 u
Formula C48H86N2O5
InChI InChI=1S/C48H86N2O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-25-27-29-31-36-42-47(52)55-44(38-33-30-28-26-24-14-12-10-8-6-4-2)39-34-32-35-41-46(51)50-45(48(53)54)40-37-43-49/h6,8,12,14,26,28,33,38,44-45H,3-5,7,9-11,13,15-25,27,29-32,34-37,39-43,49H2,1-2H3,(H,50,51)(H,53,54)/b8-6-,14-12-,28-26-,38-33-
InChIKey DFICPECLKTZVCP-WGLYRFDFNA-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 CCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC(=O)NC(CCCN)C(O)=O)\C=C/C\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