CID 15958677

[(3r,5s)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]pyrrolidin-3-yl] n-[4-chloro-2-(3-methyl-1h-pyrazol-5-yl)phenyl]carbamate

Structural Information

Molecular Formula
C36H48ClN7O9S
SMILES
CC1=CC(=NN1)C2=C(C=CC(=C2)Cl)NC(=O)O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC4(CC4C=C)C(=O)NS(=O)(=O)C5CC5
InChI
InChI=1S/C36H48ClN7O9S/c1-9-20-17-36(20,31(47)43-54(50,51)23-11-12-23)40-29(45)27-16-22(18-44(27)30(46)28(34(3,4)5)39-33(49)53-35(6,7)8)52-32(48)38-25-13-10-21(37)15-24(25)26-14-19(2)41-42-26/h9-10,13-15,20,22-23,27-28H,1,11-12,16-18H2,2-8H3,(H,38,48)(H,39,49)(H,40,45)(H,41,42)(H,43,47)/t20?,22-,27+,28-,36?/m1/s1
InChIKey
ZLQGZDOASBLALS-QANRZILUSA-N
Compound name
[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] N-[4-chloro-2-(5-methyl-1H-pyrazol-3-yl)phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

789.2923 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.29958 217.2
[M+Na]+ 812.28152 228.1
[M-H]- 788.28502 219.6
[M+NH4]+ 807.32612 221.7
[M+K]+ 828.25546 217.9
[M+H-H2O]+ 772.28956 196.6
[M+HCOO]- 834.29050 223.6
[M+CH3COO]- 848.30615 286.0
[M+Na-2H]- 810.26697 236.4
[M]+ 789.29175 241.2
[M]- 789.29285 241.2
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.