CID 52922065

N-oleoyl isoleucine

Structural Information

Molecular Formula
C24H45NO3
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H]([C@@H](C)CC)C(=O)O
InChI
InChI=1S/C24H45NO3/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(26)25-23(24(27)28)21(3)5-2/h12-13,21,23H,4-11,14-20H2,1-3H3,(H,25,26)(H,27,28)/b13-12-/t21-,23-/m0/s1
InChIKey
TYWACVZIFBZIQZ-BSFUXZNJSA-N
Compound name
(2S,3S)-3-methyl-2-[[(Z)-octadec-9-enoyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

12
Patents

395.33994 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.34722 211.4
[M+Na]+ 418.32916 209.9
[M-H]- 394.33266 207.1
[M+NH4]+ 413.37376 216.6
[M+K]+ 434.30310 205.8
[M+H-H2O]+ 378.33720 203.6
[M+HCOO]- 440.33814 217.5
[M+CH3COO]- 454.35379 228.5
[M+Na-2H]- 416.31461 203.8
[M]+ 395.33939 216.2
[M]- 395.34049 216.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe