CID 500815

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

Structural Information

Molecular Formula
C42H42N4O6
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=CC7=CC=CC=C7C=C6
InChI
InChI=1S/C42H42N4O6/c1-5-29-23-42(29,41(49)50)45-39(47)36-21-32(24-46(36)40(48)38(25(2)3)43-30-16-15-26-11-9-10-14-28(26)19-30)52-37-22-34(27-12-7-6-8-13-27)44-35-20-31(51-4)17-18-33(35)37/h5-20,22,25,29,32,36,38,43H,1,21,23-24H2,2-4H3,(H,45,47)(H,49,50)/t29-,32+,36-,38-,42?/m0/s1
InChIKey
NRGOFVUHAXLWDL-HYSHPIQISA-N
Compound name
(2R)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-(naphthalen-2-ylamino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

698.3104 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.31768 253.4
[M+Na]+ 721.29962 254.5
[M-H]- 697.30312 264.7
[M+NH4]+ 716.34422 247.5
[M+K]+ 737.27356 250.1
[M+H-H2O]+ 681.30766 243.0
[M+HCOO]- 743.30860 263.5
[M+CH3COO]- 757.32425 255.3
[M+Na-2H]- 719.28507 249.1
[M]+ 698.30985 257.4
[M]- 698.31095 257.4
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.