CID 5273389

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

Structural Information

Molecular Formula
C38H43F3N4O8
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)OC(F)(F)F)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C38H43F3N4O8/c1-8-22-19-37(22,33(48)49)44-31(46)28-17-24(20-45(28)32(47)30(35(2,3)4)43-34(50)53-36(5,6)7)51-29-18-26(21-12-10-9-11-13-21)42-27-16-23(14-15-25(27)29)52-38(39,40)41/h8-16,18,22,24,28,30H,1,17,19-20H2,2-7H3,(H,43,50)(H,44,46)(H,48,49)/t22-,24-,28-,30-,37-/m1/s1
InChIKey
WQCPBTNWCPAAHV-AYYZSSGJSA-N
Compound name
(1R,2S)-1-[[(2R,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[2-phenyl-7-(trifluoromethoxy)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

740.3033 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.31058 254.5
[M+Na]+ 763.29252 254.8
[M-H]- 739.29602 259.1
[M+NH4]+ 758.33712 247.3
[M+K]+ 779.26646 252.9
[M+H-H2O]+ 723.30056 246.7
[M+HCOO]- 785.30150 257.3
[M+CH3COO]- 799.31715 285.2
[M+Na-2H]- 761.27797 252.6
[M]+ 740.30275 257.8
[M]- 740.30385 257.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.