CID 3009544

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

Structural Information

Molecular Formula
C25H31N3O3S
SMILES
CC1=C(C=CC(=C1)C(=O)N2[C@H]([C@@H](C[C@@]2(CC(C)C)C(=O)O)C#N)C3=NC=CS3)C(C)(C)C
InChI
InChI=1S/C25H31N3O3S/c1-15(2)12-25(23(30)31)13-18(14-26)20(21-27-9-10-32-21)28(25)22(29)17-7-8-19(16(3)11-17)24(4,5)6/h7-11,15,18,20H,12-13H2,1-6H3,(H,30,31)/t18-,20+,25-/m0/s1
InChIKey
FNTMVPOZLSVRNT-NNPDTBDGSA-N
Compound name
(2S,4R,5R)-1-(4-tert-butyl-3-methylbenzoyl)-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

453.20862 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.21590 216.8
[M+Na]+ 476.19784 224.9
[M-H]- 452.20134 221.8
[M+NH4]+ 471.24244 227.3
[M+K]+ 492.17178 219.0
[M+H-H2O]+ 436.20588 203.7
[M+HCOO]- 498.20682 222.5
[M+CH3COO]- 512.22247 237.1
[M+Na-2H]- 474.18329 208.8
[M]+ 453.20807 214.9
[M]- 453.20917 214.9
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