CID 500779

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

Structural Information

Molecular Formula
C36H44N6O7
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)NC(=O)NN(C)C
InChI
InChI=1S/C36H44N6O7/c1-8-22-19-36(22,33(45)46)39-31(43)28-17-24(20-42(28)32(44)30(35(2,3)4)38-34(47)40-41(5)6)49-29-18-26(21-12-10-9-11-13-21)37-27-16-23(48-7)14-15-25(27)29/h8-16,18,22,24,28,30H,1,17,19-20H2,2-7H3,(H,39,43)(H,45,46)(H2,38,40,47)/t22-,24+,28-,30+,36?/m0/s1
InChIKey
LBHJMCHOGGEFAH-DJURNPCBSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-(dimethylaminocarbamoylamino)-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

672.32715 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.33443 246.0
[M+Na]+ 695.31637 245.4
[M-H]- 671.31987 255.5
[M+NH4]+ 690.36097 241.4
[M+K]+ 711.29031 244.1
[M+H-H2O]+ 655.32441 239.3
[M+HCOO]- 717.32535 258.0
[M+CH3COO]- 731.34100 284.8
[M+Na-2H]- 693.30182 243.4
[M]+ 672.32660 251.4
[M]- 672.32770 251.4
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.