CID 500752

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

Structural Information

Molecular Formula
C36H50N4O8
SMILES
CC(C)(C)C1=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/C36H50N4O8/c1-12-20-18-36(20,31(43)44)39-29(41)25-16-22(19-40(25)30(42)28(34(5,6)7)38-32(45)48-35(8,9)10)47-26-17-27(33(2,3)4)37-24-15-21(46-11)13-14-23(24)26/h12-15,17,20,22,25,28H,1,16,18-19H2,2-11H3,(H,38,45)(H,39,41)(H,43,44)/t20-,22+,25-,28+,36?/m0/s1
InChIKey
QSRZHVOQPPZJRW-VEWBJZMMSA-N
Compound name
(2R)-1-[[(2S,4R)-4-(2-tert-butyl-7-methoxyquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

666.36285 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.37013 248.7
[M+Na]+ 689.35207 249.2
[M-H]- 665.35557 254.2
[M+NH4]+ 684.39667 245.3
[M+K]+ 705.32601 248.1
[M+H-H2O]+ 649.36011 245.0
[M+HCOO]- 711.36105 253.9
[M+CH3COO]- 725.37670 276.7
[M+Na-2H]- 687.33752 246.7
[M]+ 666.36230 257.0
[M]- 666.36340 257.0
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.