CID 3009546

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

Structural Information

Molecular Formula
C27H33N3O4
SMILES
CC(C)C[C@]1(C[C@H]([C@@H](N1C(=O)C2=CC(=C(C=C2)C(C)(C)C)OC)C3=CC=CC=N3)C#N)C(=O)O
InChI
InChI=1S/C27H33N3O4/c1-17(2)14-27(25(32)33)15-19(16-28)23(21-9-7-8-12-29-21)30(27)24(31)18-10-11-20(26(3,4)5)22(13-18)34-6/h7-13,17,19,23H,14-15H2,1-6H3,(H,32,33)/t19-,23+,27-/m0/s1
InChIKey
LYPDUDBZXPQOMU-OPWBJGKSSA-N
Compound name
(2S,4R,5R)-1-(4-tert-butyl-3-methoxybenzoyl)-4-cyano-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

463.2471 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.25438 215.2
[M+Na]+ 486.23632 222.1
[M-H]- 462.23982 218.9
[M+NH4]+ 481.28092 222.5
[M+K]+ 502.21026 216.1
[M+H-H2O]+ 446.24436 199.9
[M+HCOO]- 508.24530 223.9
[M+CH3COO]- 522.26095 241.5
[M+Na-2H]- 484.22177 210.0
[M]+ 463.24655 211.5
[M]- 463.24765 211.5
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