CID 508176

4-[2-[[2-[[(2s,4r)-1-[(2s)-2,3-dimethylbutanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]-4,4-difluoro-butanoyl]amino]ethyl]benzoic acid

Structural Information

Molecular Formula
C40H44F2N4O7
SMILES
C[C@@H](C(C)C)C(=O)N1C[C@@H](C[C@H]1C(=O)NC(CC(F)F)C(=O)NCCC2=CC=C(C=C2)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5
InChI
InChI=1S/C40H44F2N4O7/c1-23(2)24(3)39(49)46-22-29(53-35-20-31(26-8-6-5-7-9-26)44-32-18-28(52-4)14-15-30(32)35)19-34(46)38(48)45-33(21-36(41)42)37(47)43-17-16-25-10-12-27(13-11-25)40(50)51/h5-15,18,20,23-24,29,33-34,36H,16-17,19,21-22H2,1-4H3,(H,43,47)(H,45,48)(H,50,51)/t24-,29+,33?,34-/m0/s1
InChIKey
JEWVRJUYIOSMIU-BLUCQLOJSA-N
Compound name
4-[2-[[2-[[(2S,4R)-1-[(2S)-2,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-4,4-difluorobutanoyl]amino]ethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

730.3178 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.32508 267.3
[M+Na]+ 753.30702 263.0
[M-H]- 729.31052 272.4
[M+NH4]+ 748.35162 260.9
[M+K]+ 769.28096 261.5
[M+H-H2O]+ 713.31506 253.7
[M+HCOO]- 775.31600 272.3
[M+CH3COO]- 789.33165 290.0
[M+Na-2H]- 751.29247 255.6
[M]+ 730.31725 266.9
[M]- 730.31835 266.9
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.