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NAOrn 26:0/20:3

View entire compound with spectra: 1 MS (LC)

NAOrn 26:0/20:3
SpectraBase Compound ID LIUTHE5aa6s
InChI InChI=1S/C51H94N2O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-35-39-45-50(55)58-47(41-36-32-28-12-10-8-6-4-2)42-37-33-30-31-34-38-44-49(54)53-48(51(56)57)43-40-46-52/h6,8,12,28,36,41,47-48H,3-5,7,9-11,13-27,29-35,37-40,42-46,52H2,1-2H3,(H,53,54)(H,56,57)/b8-6-,28-12-,41-36-
InChIKey BYFSSWKUEICBEL-UIFVKNQYNA-N
Mol Weight 815.3 g/mol
Molecular Formula C51H94N2O5
Exact Mass 814.716274 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID Bsyz4N7tNlV
Name NAOrn 26:0/20:3
Classification Fatty acyls [FA]
Comments N-acyl ornithine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 814.716274130 u
Formula C51H94N2O5
InChI InChI=1S/C51H94N2O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-35-39-45-50(55)58-47(41-36-32-28-12-10-8-6-4-2)42-37-33-30-31-34-38-44-49(54)53-48(51(56)57)43-40-46-52/h6,8,12,28,36,41,47-48H,3-5,7,9-11,13-27,29-35,37-40,42-46,52H2,1-2H3,(H,53,54)(H,56,57)/b8-6-,28-12-,41-36-
InChIKey BYFSSWKUEICBEL-UIFVKNQYNA-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 CCCCCCCCCCCCCCCCCCCCCCCCCC(=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