CID 500759

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

Structural Information

Molecular Formula
C42H52N4O7
SMILES
C[C@@H](C1CCCCC1)C(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)NC3(C[C@@H]3C=C)C(=O)O)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)C(C)(C)C
InChI
InChI=1S/C42H52N4O7/c1-7-28-23-42(28,40(50)51)45-38(48)34-21-30(24-46(34)39(49)36(41(3,4)5)44-37(47)25(2)26-14-10-8-11-15-26)53-35-22-32(27-16-12-9-13-17-27)43-33-20-29(52-6)18-19-31(33)35/h7,9,12-13,16-20,22,25-26,28,30,34,36H,1,8,10-11,14-15,21,23-24H2,2-6H3,(H,44,47)(H,45,48)(H,50,51)/t25-,28-,30+,34-,36+,42?/m0/s1
InChIKey
VQEMJLGMMZLSEO-GVTYFSAISA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-cyclohexylpropanoyl]amino]-3,3-dimethylbutanoyl]-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

1
References

0
Patents

724.3836 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.39088 254.9
[M+Na]+ 747.37282 251.1
[M-H]- 723.37632 263.9
[M+NH4]+ 742.41742 247.1
[M+K]+ 763.34676 249.1
[M+H-H2O]+ 707.38086 247.3
[M+HCOO]- 769.38180 258.5
[M+CH3COO]- 783.39745 286.6
[M+Na-2H]- 745.35827 247.3
[M]+ 724.38305 255.1
[M]- 724.38415 255.1
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.