CID 3009543

(2s,4r,5r)-1-(4-tert-butyl-3-chloro-benzoyl)-4-cyano-2-isobutyl-5-thiazol-2-yl-pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C24H28ClN3O3S
SMILES
CC(C)C[C@]1(C[C@H]([C@@H](N1C(=O)C2=CC(=C(C=C2)C(C)(C)C)Cl)C3=NC=CS3)C#N)C(=O)O
InChI
InChI=1S/C24H28ClN3O3S/c1-14(2)11-24(22(30)31)12-16(13-26)19(20-27-8-9-32-20)28(24)21(29)15-6-7-17(18(25)10-15)23(3,4)5/h6-10,14,16,19H,11-12H2,1-5H3,(H,30,31)/t16-,19+,24-/m0/s1
InChIKey
BEMWWKVFVWMAFR-WVCKHHOPSA-N
Compound name
(2S,4R,5R)-1-(4-tert-butyl-3-chlorobenzoyl)-4-cyano-2-(2-methylpropyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

473.154 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.16128 219.5
[M+Na]+ 496.14322 228.7
[M-H]- 472.14672 224.8
[M+NH4]+ 491.18782 230.1
[M+K]+ 512.11716 221.5
[M+H-H2O]+ 456.15126 206.9
[M+HCOO]- 518.15220 221.4
[M+CH3COO]- 532.16785 237.5
[M+Na-2H]- 494.12867 211.5
[M]+ 473.15345 219.0
[M]- 473.15455 219.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe