CID 500802

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

Structural Information

Molecular Formula
C40H50N4O9
SMILES
CC([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)NC(=O)OC(C)(C)C)OC(C)(C)C
InChI
InChI=1S/C40H50N4O9/c1-10-25-21-40(25,36(47)48)43-34(45)31-19-27(22-44(31)35(46)33(23(2)52-38(3,4)5)42-37(49)53-39(6,7)8)51-32-20-29(24-14-12-11-13-15-24)41-30-18-26(50-9)16-17-28(30)32/h10-18,20,23,25,27,31,33H,1,19,21-22H2,2-9H3,(H,42,49)(H,43,45)(H,47,48)/t23?,25-,27+,31-,33-,40?/m0/s1
InChIKey
WFGCYXLZQZUGGQ-AXPKMVLISA-N
Compound name
(2R)-2-ethenyl-1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.3578 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.36508 258.2
[M+Na]+ 753.34702 256.5
[M-H]- 729.35052 266.0
[M+NH4]+ 748.39162 251.1
[M+K]+ 769.32096 256.5
[M+H-H2O]+ 713.35506 252.4
[M+HCOO]- 775.35600 264.0
[M+CH3COO]- 789.37165 286.8
[M+Na-2H]- 751.33247 256.1
[M]+ 730.35725 266.3
[M]- 730.35835 266.3
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.