CID 15956231

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

Structural Information

Molecular Formula
C36H46N4O8
SMILES
CCC[C@@H](C(=O)O)NC(=O)C1CC(CN1C(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)OC2=CC(=NC3=C2C=CC(=C3)OC)C4=CC=CC=C4
InChI
InChI=1S/C36H46N4O8/c1-8-12-26(34(43)44)38-32(41)29-18-24(20-40(29)33(42)31(21(2)3)39-35(45)48-36(4,5)6)47-30-19-27(22-13-10-9-11-14-22)37-28-17-23(46-7)15-16-25(28)30/h9-11,13-17,19,21,24,26,29,31H,8,12,18,20H2,1-7H3,(H,38,41)(H,39,45)(H,43,44)/t24?,26-,29?,31-/m0/s1
InChIKey
GEOHUBYFWBUJSQ-GSUXFXCQSA-N
Compound name
(2S)-2-[[4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

662.33154 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.33882 254.2
[M+Na]+ 685.32076 250.4
[M-H]- 661.32426 259.3
[M+NH4]+ 680.36536 251.5
[M+K]+ 701.29470 251.4
[M+H-H2O]+ 645.32880 244.2
[M+HCOO]- 707.32974 261.3
[M+CH3COO]- 721.34539 277.5
[M+Na-2H]- 683.30621 246.6
[M]+ 662.33099 258.0
[M]- 662.33209 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

literature stripe

Patent stripe

No patent data available for this compound.