CID 500748

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

Structural Information

Molecular Formula
C39H46N6O8S2
SMILES
CC1=NC(=CS1)C2=NC(=CS2)C3=NC4=C(C=CC(=C4)OC)C(=C3)O[C@@H]5C[C@H](N(C5)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC6(C[C@@H]6C=C)C(=O)O
InChI
InChI=1S/C39H46N6O8S2/c1-10-21-16-39(21,35(48)49)44-32(46)29-14-23(17-45(29)34(47)31(37(3,4)5)43-36(50)53-38(6,7)8)52-30-15-26(41-25-13-22(51-9)11-12-24(25)30)27-18-55-33(42-27)28-19-54-20(2)40-28/h10-13,15,18-19,21,23,29,31H,1,14,16-17H2,2-9H3,(H,43,50)(H,44,46)(H,48,49)/t21-,23+,29-,31+,39?/m0/s1
InChIKey
WQODNWYHXZILOL-UYXQJSPGSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[7-methoxy-2-[2-(2-methyl-1,3-thiazol-4-yl)-1,3-thiazol-4-yl]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

790.28186 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.28914 231.5
[M+Na]+ 813.27108 246.4
[M-H]- 789.27458 234.5
[M+NH4]+ 808.31568 237.8
[M+K]+ 829.24502 234.6
[M+H-H2O]+ 773.27912 211.9
[M+HCOO]- 835.28006 239.3
[M+CH3COO]- 849.29571 287.5
[M+Na-2H]- 811.25653 241.4
[M]+ 790.28131 265.3
[M]- 790.28241 265.3
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.