CID 500834

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

Structural Information

Molecular Formula
C39H42N4O8S
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=CC=C6
InChI
InChI=1S/C39H42N4O8S/c1-6-25-22-39(25,37(46)47)41-35(44)32-20-27(23-43(32)36(45)34(38(2,3)4)42-52(48,49)28-15-11-8-12-16-28)51-33-21-30(24-13-9-7-10-14-24)40-31-19-26(50-5)17-18-29(31)33/h6-19,21,25,27,32,34,42H,1,20,22-23H2,2-5H3,(H,41,44)(H,46,47)/t25-,27+,32-,34+,39?/m0/s1
InChIKey
LWAPZYZWEIWBCN-BGVJRILJSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-(benzenesulfonamido)-3,3-dimethylbutanoyl]-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

726.27234 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.27962 252.6
[M+Na]+ 749.26156 252.4
[M-H]- 725.26506 262.6
[M+NH4]+ 744.30616 245.3
[M+K]+ 765.23550 250.0
[M+H-H2O]+ 709.26960 245.8
[M+HCOO]- 771.27054 257.5
[M+CH3COO]- 785.28619 281.2
[M+Na-2H]- 747.24701 253.2
[M]+ 726.27179 259.1
[M]- 726.27289 259.1
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.