CID 5275334

{1-[2-[1-(6-ethoxy-benzothiazole-2-sulfonylaminocarbonyl)-2-vinyl-cyclopropylcarbamoyl]-4-(7-methoxy-2-phenyl-quinolin-4-yloxy)-pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl}-carbamic acid tert-butyl ester

Structural Information

Molecular Formula
C47H54N6O10S2
SMILES
CCOC1=CC2=C(C=C1)N=C(S2)S(=O)(=O)NC(=O)[C@]3(CC3C=C)NC(=O)[C@@H]4C[C@H](CN4C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7
InChI
InChI=1S/C47H54N6O10S2/c1-10-28-25-47(28,42(56)52-65(58,59)44-49-33-20-18-30(61-11-2)23-38(33)64-44)51-40(54)36-22-31(26-53(36)41(55)39(45(3,4)5)50-43(57)63-46(6,7)8)62-37-24-34(27-15-13-12-14-16-27)48-35-21-29(60-9)17-19-32(35)37/h10,12-21,23-24,28,31,36,39H,1,11,22,25-26H2,2-9H3,(H,50,57)(H,51,54)(H,52,56)/t28?,31-,36+,39-,47-/m1/s1
InChIKey
SHCCSNBNZNLZSE-KPEACWFHSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

926.3343 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.34158 255.7
[M+Na]+ 949.32352 270.6
[M-H]- 925.32702 260.1
[M+NH4]+ 944.36812 262.3
[M+K]+ 965.29746 255.8
[M+H-H2O]+ 909.33156 235.3
[M+HCOO]- 971.33250 263.4
[M+CH3COO]- 985.34815 266.4
[M+Na-2H]- 947.30897 271.8
[M]+ 926.33375 294.4
[M]- 926.33485 294.4
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

patents stripe