CID 500736

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

Structural Information

Molecular Formula
C37H46N6O9S
SMILES
CC(=O)NC1=NC(=CS1)C2=NC3=C(C=CC(=C3)OC)C(=C2)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC5(C[C@@H]5C=C)C(=O)O
InChI
InChI=1S/C37H46N6O9S/c1-10-20-16-37(20,32(47)48)42-30(45)27-14-22(17-43(27)31(46)29(35(3,4)5)41-34(49)52-36(6,7)8)51-28-15-25(26-18-53-33(40-26)38-19(2)44)39-24-13-21(50-9)11-12-23(24)28/h10-13,15,18,20,22,27,29H,1,14,16-17H2,2-9H3,(H,41,49)(H,42,45)(H,47,48)(H,38,40,44)/t20-,22+,27-,29+,37?/m0/s1
InChIKey
YZWLYNHOLOBYER-ZXCHLXFJSA-N
Compound name
(2R)-1-[[(2S,4R)-4-[2-(2-acetamido-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

750.3047 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.31198 233.1
[M+Na]+ 773.29392 244.0
[M-H]- 749.29742 235.3
[M+NH4]+ 768.33852 237.8
[M+K]+ 789.26786 232.4
[M+H-H2O]+ 733.30196 212.2
[M+HCOO]- 795.30290 239.4
[M+CH3COO]- 809.31855 288.3
[M+Na-2H]- 771.27937 249.5
[M]+ 750.30415 263.5
[M]- 750.30525 263.5
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.