CID 500812

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

Structural Information

Molecular Formula
C44H43FN4O7
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(=CC=C6)OC7=CC=C(C=C7)F
InChI
InChI=1S/C44H43FN4O7/c1-5-28-24-44(28,43(52)53)48-41(50)38-22-34(56-39-23-36(27-10-7-6-8-11-27)47-37-21-32(54-4)18-19-35(37)39)25-49(38)42(51)40(26(2)3)46-30-12-9-13-33(20-30)55-31-16-14-29(45)15-17-31/h5-21,23,26,28,34,38,40,46H,1,22,24-25H2,2-4H3,(H,48,50)(H,52,53)/t28-,34+,38-,40-,44?/m0/s1
InChIKey
RXFNLOVUOCCQFL-HMHXVUDJSA-N
Compound name
(2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[3-(4-fluorophenoxy)anilino]-3-methylbutanoyl]-4-(7-methoxy-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

758.3116 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.31888 260.6
[M+Na]+ 781.30082 260.3
[M-H]- 757.30432 272.4
[M+NH4]+ 776.34542 251.1
[M+K]+ 797.27476 256.8
[M+H-H2O]+ 741.30886 249.0
[M+HCOO]- 803.30980 269.6
[M+CH3COO]- 817.32545 291.5
[M+Na-2H]- 779.28627 253.7
[M]+ 758.31105 263.6
[M]- 758.31215 263.6
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.