CID 5280112

(2s,4r)-n-[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]-1-[(2s)-3,3-dimethyl-2-(methylamino)butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C37H45N5O7S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC
InChI
InChI=1S/C37H45N5O7S/c1-7-23-20-37(23,35(45)41-50(46,47)26-14-15-26)40-33(43)30-18-25(21-42(30)34(44)32(38-5)36(2,3)4)49-31-19-28(22-11-9-8-10-12-22)39-29-17-24(48-6)13-16-27(29)31/h7-13,16-17,19,23,25-26,30,32,38H,1,14-15,18,20-21H2,2-6H3,(H,40,43)(H,41,45)/t23-,25-,30+,32-,37-/m1/s1
InChIKey
BZDZSZFBFWGCMB-KLNQUTRQSA-N
Compound name
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

703.30396 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.31124 239.8
[M+Na]+ 726.29318 238.6
[M-H]- 702.29668 248.8
[M+NH4]+ 721.33778 230.5
[M+K]+ 742.26712 236.0
[M+H-H2O]+ 686.30122 236.8
[M+HCOO]- 748.30216 245.1
[M+CH3COO]- 762.31781 278.6
[M+Na-2H]- 724.27863 238.6
[M]+ 703.30341 247.7
[M]- 703.30451 247.7
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.