CID 3009549

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

Structural Information

Molecular Formula
C26H33N3O4S
SMILES
CC(C)C[C@]1(C[C@@]([C@@H](N1C(=O)C2=CC(=C(C=C2)C(C)(C)C)OC)C3=NC=CS3)(C)C#N)C(=O)O
InChI
InChI=1S/C26H33N3O4S/c1-16(2)13-26(23(31)32)14-25(6,15-27)20(21-28-10-11-34-21)29(26)22(30)17-8-9-18(24(3,4)5)19(12-17)33-7/h8-12,16,20H,13-14H2,1-7H3,(H,31,32)/t20-,25-,26-/m0/s1
InChIKey
DTCRIDVOJPIVJW-XZZVZQAVSA-N
Compound name
(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-cyano-4-methyl-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

483.21918 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.22646 219.9
[M+Na]+ 506.20840 228.3
[M-H]- 482.21190 224.9
[M+NH4]+ 501.25300 231.0
[M+K]+ 522.18234 222.8
[M+H-H2O]+ 466.21644 207.7
[M+HCOO]- 528.21738 225.5
[M+CH3COO]- 542.23303 241.1
[M+Na-2H]- 504.19385 213.8
[M]+ 483.21863 220.0
[M]- 483.21973 220.0
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

No patent data available for this compound.