CID 28979551

N-hexanoyl histidine

Structural Information

Molecular Formula
C12H19N3O3
SMILES
CCCCCC(=O)N[C@@H](CC1=CN=CN1)C(=O)O
InChI
InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-10(12(17)18)6-9-7-13-8-14-9/h7-8,10H,2-6H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t10-/m0/s1
InChIKey
ORIZVAWRQXIOEB-JTQLQIEISA-N
Compound name
(2S)-2-(hexanoylamino)-3-(1H-imidazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

253.14264 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.14992 160.9
[M+Na]+ 276.13186 164.6
[M-H]- 252.13536 158.4
[M+NH4]+ 271.17646 174.7
[M+K]+ 292.10580 162.2
[M+H-H2O]+ 236.13990 152.8
[M+HCOO]- 298.14084 178.6
[M+CH3COO]- 312.15649 191.9
[M+Na-2H]- 274.11731 161.0
[M]+ 253.14209 159.8
[M]- 253.14319 159.8
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