CID 15294281

His-cys

Structural Information

Molecular Formula
C9H14N4O3S
SMILES
C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CS)C(=O)O)N
InChI
InChI=1S/C9H14N4O3S/c10-6(1-5-2-11-4-12-5)8(14)13-7(3-17)9(15)16/h2,4,6-7,17H,1,3,10H2,(H,11,12)(H,13,14)(H,15,16)/t6-,7-/m0/s1
InChIKey
MAJYPBAJPNUFPV-BQBZGAKWSA-N
Compound name
(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4716
Patents

258.07867 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.08595 157.4
[M+Na]+ 281.06789 161.3
[M-H]- 257.07139 155.0
[M+NH4]+ 276.11249 170.9
[M+K]+ 297.04183 158.8
[M+H-H2O]+ 241.07593 149.7
[M+HCOO]- 303.07687 170.1
[M+CH3COO]- 317.09252 192.4
[M+Na-2H]- 279.05334 155.0
[M]+ 258.07812 155.2
[M]- 258.07922 155.2
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