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NAOrn 16:4/20:3

View entire compound with spectra: 1 MS (LC)

NAOrn 16:4/20:3
SpectraBase Compound ID 3Hvl3Hm1r3g
InChI InChI=1S/C41H66N2O5/c1-3-5-7-9-11-13-14-15-16-17-19-25-29-35-40(45)48-37(31-26-22-18-12-10-8-6-4-2)32-27-23-20-21-24-28-34-39(44)43-38(41(46)47)33-30-36-42/h5-8,11-13,15-16,18-19,25-26,31,37-38H,3-4,9-10,14,17,20-24,27-30,32-36,42H2,1-2H3,(H,43,44)(H,46,47)/b7-5-,8-6-,13-11-,16-15-,18-12-,25-19-,31-26-
InChIKey JINWNNFIXXUPOZ-GRDUJAIDNA-N
Mol Weight 667.0 g/mol
Molecular Formula C41H66N2O5
Exact Mass 666.497173 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 6QKR70VwnS0
Name NAOrn 16:4/20:3
Classification Fatty acyls [FA]
Comments N-acyl ornithine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 666.497173228 u
Formula C41H66N2O5
InChI InChI=1S/C41H66N2O5/c1-3-5-7-9-11-13-14-15-16-17-19-25-29-35-40(45)48-37(31-26-22-18-12-10-8-6-4-2)32-27-23-20-21-24-28-34-39(44)43-38(41(46)47)33-30-36-42/h5-8,11-13,15-16,18-19,25-26,31,37-38H,3-4,9-10,14,17,20-24,27-30,32-36,42H2,1-2H3,(H,43,44)(H,46,47)/b7-5-,8-6-,13-11-,16-15-,18-12-,25-19-,31-26-
InChIKey JINWNNFIXXUPOZ-GRDUJAIDNA-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 CC\C=C/C\C=C/C\C=C/C\C=C/CCC(=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