CID 118753202

Chembl3526980

Structural Information

Molecular Formula
C19H29N3O3S
SMILES
CC1=C(C(=CC(=C1O)C(C)(C)C)CSC[C@@H](C(=O)O)N)CC2=NCCN2
InChI
InChI=1S/C19H29N3O3S/c1-11-13(8-16-21-5-6-22-16)12(9-26-10-15(20)18(24)25)7-14(17(11)23)19(2,3)4/h7,15,23H,5-6,8-10,20H2,1-4H3,(H,21,22)(H,24,25)/t15-/m0/s1
InChIKey
UGJKRZCZFCWZDE-HNNXBMFYSA-N
Compound name
(2R)-2-amino-3-[[5-tert-butyl-2-(4,5-dihydro-1H-imidazol-2-ylmethyl)-4-hydroxy-3-methylphenyl]methylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.19296 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.20024 193.3
[M+Na]+ 402.18218 199.8
[M+NH4]+ 397.22678 197.0
[M+K]+ 418.15612 196.9
[M-H]- 378.18568 192.5
[M+Na-2H]- 400.16763 193.9
[M]+ 379.19241 194.0
[M]- 379.19351 194.0
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

No patent data available for this compound.