CID 500778

(2r)-1-[(1-{(2s)-3-methyl-2-[benzylamino]butanoyl}(2s,4r)-4-(7-methoxy-2-phenyl(4-quinolyloxy))pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C39H42N4O6
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)NCC6=CC=CC=C6
InChI
InChI=1S/C39H42N4O6/c1-5-27-21-39(27,38(46)47)42-36(44)33-19-29(23-43(33)37(45)35(24(2)3)40-22-25-12-8-6-9-13-25)49-34-20-31(26-14-10-7-11-15-26)41-32-18-28(48-4)16-17-30(32)34/h5-18,20,24,27,29,33,35,40H,1,19,21-23H2,2-4H3,(H,42,44)(H,46,47)/t27-,29+,33-,35-,39?/m0/s1
InChIKey
WJZCMIQPHLPFEA-BVSDVLMMSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-(benzylamino)-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

662.3104 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.31768 246.8
[M+Na]+ 685.29962 247.0
[M-H]- 661.30312 257.4
[M+NH4]+ 680.34422 241.6
[M+K]+ 701.27356 242.7
[M+H-H2O]+ 645.30766 237.2
[M+HCOO]- 707.30860 257.6
[M+CH3COO]- 721.32425 275.7
[M+Na-2H]- 683.28507 241.0
[M]+ 662.30985 249.9
[M]- 662.31095 249.9
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

No patent data available for this compound.