CID 3009547

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

Structural Information

Molecular Formula
C25H31N3O4S
SMILES
CC(C)C[C@]1(C[C@H]([C@@H](N1C(=O)C2=CC(=C(C=C2)C(C)(C)C)OC)C3=CSC=N3)C#N)C(=O)O
InChI
InChI=1S/C25H31N3O4S/c1-15(2)10-25(23(30)31)11-17(12-26)21(19-13-33-14-27-19)28(25)22(29)16-7-8-18(24(3,4)5)20(9-16)32-6/h7-9,13-15,17,21H,10-11H2,1-6H3,(H,30,31)/t17-,21+,25-/m0/s1
InChIKey
RXPKBUIDTPKIES-QBFCQJJASA-N
Compound name
(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-cyano-2-(2-methylpropyl)-5-(1,3-thiazol-4-yl)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

469.20352 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.21080 219.0
[M+Na]+ 492.19274 226.7
[M-H]- 468.19624 223.9
[M+NH4]+ 487.23734 228.8
[M+K]+ 508.16668 221.6
[M+H-H2O]+ 452.20078 205.9
[M+HCOO]- 514.20172 224.8
[M+CH3COO]- 528.21737 239.0
[M+Na-2H]- 490.17819 211.4
[M]+ 469.20297 218.2
[M]- 469.20407 218.2
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