CID 500791

(2r)-1-[(1-{(2s)-2-[(4-cyanophenyl)amino]-3-methylbutanoyl}(2s,4r)-4-(7-methoxy-2-phenyl(4-quinolyloxy))pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C39H39N5O6
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=C3C=CC(=C4)OC)C5=CC=CC=C5)NC6=CC=C(C=C6)C#N
InChI
InChI=1S/C39H39N5O6/c1-5-26-20-39(26,38(47)48)43-36(45)33-18-29(22-44(33)37(46)35(23(2)3)41-27-13-11-24(21-40)12-14-27)50-34-19-31(25-9-7-6-8-10-25)42-32-17-28(49-4)15-16-30(32)34/h5-17,19,23,26,29,33,35,41H,1,18,20,22H2,2-4H3,(H,43,45)(H,47,48)/t26-,29+,33-,35-,39?/m0/s1
InChIKey
PCSHQRDHURWEJK-DPXADZTDSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-(4-cyanoanilino)-3-methylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

673.29004 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.29732 253.7
[M+Na]+ 696.27926 261.7
[M-H]- 672.28276 262.4
[M+NH4]+ 691.32386 249.7
[M+K]+ 712.25320 250.6
[M+H-H2O]+ 656.28730 240.8
[M+HCOO]- 718.28824 262.8
[M+CH3COO]- 732.30389 279.7
[M+Na-2H]- 694.26471 247.9
[M]+ 673.28949 252.7
[M]- 673.29059 252.7
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.