CID 500837

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

Structural Information

Molecular Formula
C37H40N4O8S2
SMILES
CC(C)(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)NS(=O)(=O)C6=CC=CS6
InChI
InChI=1S/C37H40N4O8S2/c1-6-23-20-37(23,35(44)45)39-33(42)29-18-25(21-41(29)34(43)32(36(2,3)4)40-51(46,47)31-13-10-16-50-31)49-30-19-27(22-11-8-7-9-12-22)38-28-17-24(48-5)14-15-26(28)30/h6-17,19,23,25,29,32,40H,1,18,20-21H2,2-5H3,(H,39,42)(H,44,45)/t23-,25+,29-,32+,37?/m0/s1
InChIKey
LCJSHSWINVWDAH-FTIZMMSXSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(thiophen-2-ylsulfonylamino)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

732.22876 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 733.23604 248.1
[M+Na]+ 755.21798 249.0
[M-H]- 731.22148 258.5
[M+NH4]+ 750.26258 243.4
[M+K]+ 771.19192 246.2
[M+H-H2O]+ 715.22602 244.9
[M+HCOO]- 777.22696 251.5
[M+CH3COO]- 791.24261 277.3
[M+Na-2H]- 753.20343 249.9
[M]+ 732.22821 257.8
[M]- 732.22931 257.8
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.