CID 15956240

1-[[1-[(2s)-2-(tert-butoxycarbonylamino)-3-methyl-butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C35H42N4O8
SMILES
CC(C)[C@@H](C(=O)N1CC(CC1C(=O)NC2(CC2)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H42N4O8/c1-20(2)29(37-33(44)47-34(3,4)5)31(41)39-19-23(17-27(39)30(40)38-35(14-15-35)32(42)43)46-28-18-25(21-10-8-7-9-11-21)36-26-16-22(45-6)12-13-24(26)28/h7-13,16,18,20,23,27,29H,14-15,17,19H2,1-6H3,(H,37,44)(H,38,40)(H,42,43)/t23?,27?,29-/m0/s1
InChIKey
PCSFDAYFVAMCDF-CIJKMETQSA-N
Compound name
1-[[4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

646.3003 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.30758 241.4
[M+Na]+ 669.28952 241.3
[M-H]- 645.29302 249.7
[M+NH4]+ 664.33412 237.4
[M+K]+ 685.26346 240.2
[M+H-H2O]+ 629.29756 234.6
[M+HCOO]- 691.29850 250.2
[M+CH3COO]- 705.31415 271.3
[M+Na-2H]- 667.27497 237.5
[M]+ 646.29975 247.5
[M]- 646.30085 247.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.