CID 500842

(2r)-1-({1-[(2s)-3-methyl-2-(methylphenylamino)butanoyl](2s,4r)-4-(2-phenyl(4-quinolyloxy))pyrrolidin-2-yl}carbonylamino)-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C38H40N4O5
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(C[C@@H]2C=C)C(=O)O)OC3=CC(=NC4=CC=CC=C43)C5=CC=CC=C5)N(C)C6=CC=CC=C6
InChI
InChI=1S/C38H40N4O5/c1-5-26-22-38(26,37(45)46)40-35(43)32-20-28(23-42(32)36(44)34(24(2)3)41(4)27-16-10-7-11-17-27)47-33-21-31(25-14-8-6-9-15-25)39-30-19-13-12-18-29(30)33/h5-19,21,24,26,28,32,34H,1,20,22-23H2,2-4H3,(H,40,43)(H,45,46)/t26-,28+,32-,34-,38?/m0/s1
InChIKey
CHERNCZBXHHYKF-BHBSRIJTSA-N
Compound name
(2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-3-methyl-2-(N-methylanilino)butanoyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.29987 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.30715 240.9
[M+Na]+ 655.28909 241.3
[M-H]- 631.29259 252.6
[M+NH4]+ 650.33369 237.3
[M+K]+ 671.26303 237.4
[M+H-H2O]+ 615.29713 231.2
[M+HCOO]- 677.29807 252.5
[M+CH3COO]- 691.31372 272.3
[M+Na-2H]- 653.27454 235.1
[M]+ 632.29932 243.1
[M]- 632.30042 243.1
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.