CID 6992830

His-ser

Structural Information

Molecular Formula
C9H14N4O4
SMILES
C1=C(NC=N1)C[C@@H](C(=O)N[C@@H](CO)C(=O)O)N
InChI
InChI=1S/C9H14N4O4/c10-6(1-5-2-11-4-12-5)8(15)13-7(3-14)9(16)17/h2,4,6-7,14H,1,3,10H2,(H,11,12)(H,13,15)(H,16,17)/t6-,7-/m0/s1
InChIKey
KRBMQYPTDYSENE-BQBZGAKWSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

2777
Patents

242.1015 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.10878 153.4
[M+Na]+ 265.09072 156.9
[M+NH4]+ 260.13532 155.8
[M+K]+ 281.06466 159.1
[M-H]- 241.09422 149.3
[M+Na-2H]- 263.07617 152.9
[M]+ 242.10095 151.6
[M]- 242.10205 151.6
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