CID 500726

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

Structural Information

Molecular Formula
C35H44N6O8S
SMILES
CC(C)(C)[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=CSC(=N5)N)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H44N6O8S/c1-9-18-15-35(18,30(44)45)40-28(42)25-13-20(16-41(25)29(43)27(33(2,3)4)39-32(46)49-34(5,6)7)48-26-14-23(24-17-50-31(36)38-24)37-22-12-19(47-8)10-11-21(22)26/h9-12,14,17-18,20,25,27H,1,13,15-16H2,2-8H3,(H2,36,38)(H,39,46)(H,40,42)(H,44,45)/t18-,20+,25-,27+,35?/m0/s1
InChIKey
UNBNEKUUUZMKCX-JMWHYSAESA-N
Compound name
(2R)-1-[[(2S,4R)-4-[2-(2-amino-1,3-thiazol-4-yl)-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

708.2941 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.30138 229.0
[M+Na]+ 731.28332 240.5
[M-H]- 707.28682 230.3
[M+NH4]+ 726.32792 233.7
[M+K]+ 747.25726 229.7
[M+H-H2O]+ 691.29136 208.3
[M+HCOO]- 753.29230 235.4
[M+CH3COO]- 767.30795 281.3
[M+Na-2H]- 729.26877 244.5
[M]+ 708.29355 258.3
[M]- 708.29465 258.3
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.