CID 500654

(2r)-1-({1-[(2s)-3-methyl-2-(2,2,2-trifluoroacetylamino)butanoyl](2s,4r)-4-(2-phenyl(4-quinolyloxy))pyrrolidin-2-yl}carbonylamino)-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C33H33F3N4O6
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=CC=CC=C43)C5=CC=CC=C5)NC(=O)C(F)(F)F
InChI
InChI=1S/C33H33F3N4O6/c1-4-20-16-32(20,31(44)45)39-28(41)25-14-21(17-40(25)29(42)27(18(2)3)38-30(43)33(34,35)36)46-26-15-24(19-10-6-5-7-11-19)37-23-13-9-8-12-22(23)26/h4-13,15,18,20-21,25,27H,1,14,16-17H2,2-3H3,(H,38,43)(H,39,41)(H,44,45)/t20-,21+,25-,27-,32?/m0/s1
InChIKey
UDZUVGKGZNKVTM-JAAKGDCSSA-N
Compound name
(2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.2352 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.24248 233.8
[M+Na]+ 661.22442 235.8
[M-H]- 637.22792 238.6
[M+NH4]+ 656.26902 230.2
[M+K]+ 677.19836 231.1
[M+H-H2O]+ 621.23246 224.5
[M+HCOO]- 683.23340 240.5
[M+CH3COO]- 697.24905 268.8
[M+Na-2H]- 659.20987 228.6
[M]+ 638.23465 233.3
[M]- 638.23575 233.3
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.