CID 22804201

N-decanoyl-l-histidine

Structural Information

Molecular Formula
C16H27N3O3
SMILES
CCCCCCCCCC(=O)N[C@@H](CC1=CN=CN1)C(=O)O
InChI
InChI=1S/C16H27N3O3/c1-2-3-4-5-6-7-8-9-15(20)19-14(16(21)22)10-13-11-17-12-18-13/h11-12,14H,2-10H2,1H3,(H,17,18)(H,19,20)(H,21,22)/t14-/m0/s1
InChIKey
BKVABDKAKQZLJF-AWEZNQCLSA-N
Compound name
(2S)-2-(decanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

125
Patents

309.20523 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.21251 178.5
[M+Na]+ 332.19445 180.5
[M-H]- 308.19795 175.3
[M+NH4]+ 327.23905 190.0
[M+K]+ 348.16839 177.1
[M+H-H2O]+ 292.20249 169.7
[M+HCOO]- 354.20343 194.9
[M+CH3COO]- 368.21908 203.8
[M+Na-2H]- 330.17990 176.6
[M]+ 309.20468 178.9
[M]- 309.20578 178.9
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