CID 52922077

N-oleoyl histidine

Structural Information

Molecular Formula
C24H41N3O3
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)N[C@@H](CC1=CN=CN1)C(=O)O
InChI
InChI=1S/C24H41N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)27-22(24(29)30)18-21-19-25-20-26-21/h9-10,19-20,22H,2-8,11-18H2,1H3,(H,25,26)(H,27,28)(H,29,30)/b10-9-/t22-/m0/s1
InChIKey
QJFAABXOMYWNGP-DYYZXQNHSA-N
Compound name
(2S)-3-(1H-imidazol-5-yl)-2-[[(Z)-octadec-9-enoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

419.3148 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.32208 212.0
[M+Na]+ 442.30402 210.8
[M-H]- 418.30752 207.4
[M+NH4]+ 437.34862 219.0
[M+K]+ 458.27796 205.1
[M+H-H2O]+ 402.31206 201.9
[M+HCOO]- 464.31300 225.9
[M+CH3COO]- 478.32865 225.9
[M+Na-2H]- 440.28947 206.2
[M]+ 419.31425 214.5
[M]- 419.31535 214.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe