CID 500751

(2r)-1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-3,3-dimethylbutanoyl}(2s,4r)-4-[7-methoxy-2-(2-methylpropoxy)(4-quinolyloxy)]pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C36H50N4O9
SMILES
CC(C)COC1=NC2=C(C=CC(=C2)OC)C(=C1)O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC4(C[C@@H]4C=C)C(=O)O
InChI
InChI=1S/C36H50N4O9/c1-11-21-17-36(21,32(43)44)39-30(41)26-15-23(18-40(26)31(42)29(34(4,5)6)38-33(45)49-35(7,8)9)48-27-16-28(47-19-20(2)3)37-25-14-22(46-10)12-13-24(25)27/h11-14,16,20-21,23,26,29H,1,15,17-19H2,2-10H3,(H,38,45)(H,39,41)(H,43,44)/t21-,23+,26-,29+,36?/m0/s1
InChIKey
TYEKUIUUSWIWPJ-ZLEFTDIZSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[7-methoxy-2-(2-methylpropoxy)quinolin-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

682.3578 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.36508 251.3
[M+Na]+ 705.34702 250.9
[M-H]- 681.35052 256.5
[M+NH4]+ 700.39162 246.9
[M+K]+ 721.32096 250.3
[M+H-H2O]+ 665.35506 247.0
[M+HCOO]- 727.35600 257.2
[M+CH3COO]- 741.37165 279.8
[M+Na-2H]- 703.33247 247.0
[M]+ 682.35725 261.0
[M]- 682.35835 261.0
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.