CID 500772

(2r)-1-[[(2s,4r)-1-[(2s)-2-[4-amino-3-(trifluoromethyl)anilino]-3-methyl-butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C39H40F3N5O6
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)NC6=CC(=C(C=C6)N)C(F)(F)F
InChI
InChI=1S/C39H40F3N5O6/c1-5-23-19-38(23,37(50)51)46-35(48)32-17-26(20-47(32)36(49)34(21(2)3)44-24-11-14-29(43)28(15-24)39(40,41)42)53-33-18-30(22-9-7-6-8-10-22)45-31-16-25(52-4)12-13-27(31)33/h5-16,18,21,23,26,32,34,44H,1,17,19-20,43H2,2-4H3,(H,46,48)(H,50,51)/t23-,26+,32-,34-,38?/m0/s1
InChIKey
JPTFKUJIEMLAEU-QPTMOBQQSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-[4-amino-3-(trifluoromethyl)anilino]-3-methylbutanoyl]-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

731.2931 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.30038 251.9
[M+Na]+ 754.28232 253.3
[M-H]- 730.28582 259.1
[M+NH4]+ 749.32692 244.2
[M+K]+ 770.25626 248.7
[M+H-H2O]+ 714.29036 241.6
[M+HCOO]- 776.29130 258.7
[M+CH3COO]- 790.30695 290.0
[M+Na-2H]- 752.26777 246.0
[M]+ 731.29255 251.9
[M]- 731.29365 251.9
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.