CID 7408104

His-met

Structural Information

Molecular Formula
C11H18N4O3S
SMILES
CSCC[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=CN1)N
InChI
InChI=1S/C11H18N4O3S/c1-19-3-2-9(11(17)18)15-10(16)8(12)4-7-5-13-6-14-7/h5-6,8-9H,2-4,12H2,1H3,(H,13,14)(H,15,16)(H,17,18)/t8-,9-/m0/s1
InChIKey
AYIZHKDZYOSOGY-IUCAKERBSA-N
Compound name
(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

23
Patents

286.10995 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.11723 165.8
[M+Na]+ 309.09917 168.8
[M-H]- 285.10267 163.1
[M+NH4]+ 304.14377 178.1
[M+K]+ 325.07311 165.9
[M+H-H2O]+ 269.10721 157.8
[M+HCOO]- 331.10815 177.9
[M+CH3COO]- 345.12380 198.4
[M+Na-2H]- 307.08462 162.5
[M]+ 286.10940 164.3
[M]- 286.11050 164.3
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