CID 500688

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

Structural Information

Molecular Formula
C37H44N4O8
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)NC(=O)OC(C)(C)C
InChI
InChI=1S/C37H44N4O8/c1-8-23-19-37(23,34(44)45)40-32(42)29-17-25(20-41(29)33(43)31(21(2)3)39-35(46)49-36(4,5)6)48-30-18-27(22-12-10-9-11-13-22)38-28-16-24(47-7)14-15-26(28)30/h8-16,18,21,23,25,29,31H,1,17,19-20H2,2-7H3,(H,39,46)(H,40,42)(H,44,45)/t23-,25+,29-,31-,37?/m0/s1
InChIKey
LWIRHLBCIJVXPB-PVZNPYDNSA-N
Compound name
(2R)-2-ethenyl-1-[[(2S,4R)-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

2
References

0
Patents

672.3159 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.32318 248.5
[M+Na]+ 695.30512 248.5
[M-H]- 671.30862 256.7
[M+NH4]+ 690.34972 243.6
[M+K]+ 711.27906 246.6
[M+H-H2O]+ 655.31316 241.9
[M+HCOO]- 717.31410 256.7
[M+CH3COO]- 731.32975 277.4
[M+Na-2H]- 693.29057 243.2
[M]+ 672.31535 254.9
[M]- 672.31645 254.9
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.