CID 3246645

N-formyl-l-histidine

Structural Information

Molecular Formula
C7H9N3O3
SMILES
C1=C(NC=N1)C[C@@H](C(=O)O)NC=O
InChI
InChI=1S/C7H9N3O3/c11-4-10-6(7(12)13)1-5-2-8-3-9-5/h2-4,6H,1H2,(H,8,9)(H,10,11)(H,12,13)/t6-/m0/s1
InChIKey
WFQVSLVQIFFQQN-LURJTMIESA-N
Compound name
(2S)-2-formamido-3-(1H-imidazol-5-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

150
Patents

183.06439 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.071666 137.6
[M+Na]+ 206.053608 143.8
[M-H]- 182.057114 135.9
[M+NH4]+ 201.098213 154.3
[M+K]+ 222.027548 141.9
[M+H-H2O]+ 166.061650 130.3
[M+HCOO]- 228.062591 158.0
[M+CH3COO]- 242.078241 176.7
[M+Na-2H]- 204.039056 141.5
[M]+ 183.06384142 135.5
[M]- 183.06493858 135.5
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