CID 500806

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

Structural Information

Molecular Formula
C44H44N4O6
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=CC=CC(=C6)C7=CC=CC=C7
InChI
InChI=1S/C44H44N4O6/c1-5-31-25-44(31,43(51)52)47-41(49)38-23-34(54-39-24-36(29-15-10-7-11-16-29)46-37-22-33(53-4)19-20-35(37)39)26-48(38)42(50)40(27(2)3)45-32-18-12-17-30(21-32)28-13-8-6-9-14-28/h5-22,24,27,31,34,38,40,45H,1,23,25-26H2,2-4H3,(H,47,49)(H,51,52)/t31-,34+,38-,40-,44?/m0/s1
InChIKey
JGQCHZWIMVDTCT-KSCDQZEISA-N
Compound name
(2R)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-(3-phenylanilino)butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

724.3261 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.33338 256.0
[M+Na]+ 747.31532 255.3
[M-H]- 723.31882 268.7
[M+NH4]+ 742.35992 247.7
[M+K]+ 763.28926 251.3
[M+H-H2O]+ 707.32336 245.0
[M+HCOO]- 769.32430 266.0
[M+CH3COO]- 783.33995 257.1
[M+Na-2H]- 745.30077 249.7
[M]+ 724.32555 258.0
[M]- 724.32665 258.0
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.