CID 500814

(2r)-1-[(1-{(2s)-2-[(3,5-difluorophenyl)amino]-3-methylbutanoyl}(2s,4r)-4-(7-methoxy-2-phenyl(4-quinolyloxy))pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C38H38F2N4O6
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)F)F
InChI
InChI=1S/C38H38F2N4O6/c1-5-23-19-38(23,37(47)48)43-35(45)32-17-28(20-44(32)36(46)34(21(2)3)41-26-14-24(39)13-25(40)15-26)50-33-18-30(22-9-7-6-8-10-22)42-31-16-27(49-4)11-12-29(31)33/h5-16,18,21,23,28,32,34,41H,1,17,19-20H2,2-4H3,(H,43,45)(H,47,48)/t23-,28+,32-,34-,38?/m0/s1
InChIKey
HWRIAHAXERMMEA-GMRFBVRUSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-(3,5-difluoroanilino)-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

684.27594 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.28322 248.4
[M+Na]+ 707.26516 250.8
[M-H]- 683.26866 257.3
[M+NH4]+ 702.30976 242.8
[M+K]+ 723.23910 245.6
[M+H-H2O]+ 667.27320 237.6
[M+HCOO]- 729.27414 257.4
[M+CH3COO]- 743.28979 280.4
[M+Na-2H]- 705.25061 240.8
[M]+ 684.27539 250.6
[M]- 684.27649 250.6
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.