CID 5273386

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

Structural Information

Molecular Formula
C39H47N5O8
SMILES
CC(=O)NC1=CC2=C(C=C1)C(=CC(=N2)C3=CC=CC=C3)O[C@@H]4C[C@@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@]5(C[C@H]5C=C)C(=O)O
InChI
InChI=1S/C39H47N5O8/c1-9-24-20-39(24,35(48)49)43-33(46)30-18-26(21-44(30)34(47)32(37(3,4)5)42-36(50)52-38(6,7)8)51-31-19-28(23-13-11-10-12-14-23)41-29-17-25(40-22(2)45)15-16-27(29)31/h9-17,19,24,26,30,32H,1,18,20-21H2,2-8H3,(H,40,45)(H,42,50)(H,43,46)(H,48,49)/t24-,26-,30-,32-,39-/m1/s1
InChIKey
FCFKESLLFSDSDB-YCBFNPQYSA-N
Compound name
(1R,2S)-1-[[(2R,4R)-4-(7-acetamido-2-phenylquinolin-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

1
References

0
Patents

713.34247 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 714.34975 253.5
[M+Na]+ 736.33169 252.2
[M-H]- 712.33519 261.5
[M+NH4]+ 731.37629 247.0
[M+K]+ 752.30563 251.1
[M+H-H2O]+ 696.33973 248.0
[M+HCOO]- 758.34067 260.8
[M+CH3COO]- 772.35632 286.4
[M+Na-2H]- 734.31714 255.7
[M]+ 713.34192 261.9
[M]- 713.34302 261.9
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.