CID 500757

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

Structural Information

Molecular Formula
C41H50N4O7
SMILES
CC(C)(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)NC(=O)CC6CCCCC6
InChI
InChI=1S/C41H50N4O7/c1-6-27-23-41(27,39(49)50)44-37(47)33-21-29(24-45(33)38(48)36(40(2,3)4)43-35(46)19-25-13-9-7-10-14-25)52-34-22-31(26-15-11-8-12-16-26)42-32-20-28(51-5)17-18-30(32)34/h6,8,11-12,15-18,20,22,25,27,29,33,36H,1,7,9-10,13-14,19,21,23-24H2,2-5H3,(H,43,46)(H,44,47)(H,49,50)/t27-,29+,33-,36+,41?/m0/s1
InChIKey
JREZDRUYJATZPJ-LUCLKJISSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-[(2-cyclohexylacetyl)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

710.3679 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.37518 254.1
[M+Na]+ 733.35712 251.1
[M-H]- 709.36062 263.2
[M+NH4]+ 728.40172 246.8
[M+K]+ 749.33106 248.3
[M+H-H2O]+ 693.36516 245.9
[M+HCOO]- 755.36610 258.8
[M+CH3COO]- 769.38175 283.3
[M+Na-2H]- 731.34257 247.4
[M]+ 710.36735 254.3
[M]- 710.36845 254.3
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.