CID 15958652

[(3r,5s)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]pyrrolidin-3-yl] n-(2-chlorophenyl)carbamate

Structural Information

Molecular Formula
C32H44ClN5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC3)OC(=O)NC4=CC=CC=C4Cl)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H44ClN5O9S/c1-8-18-16-32(18,27(41)37-48(44,45)20-13-14-20)36-25(39)23-15-19(46-28(42)34-22-12-10-9-11-21(22)33)17-38(23)26(40)24(30(2,3)4)35-29(43)47-31(5,6)7/h8-12,18-20,23-24H,1,13-17H2,2-7H3,(H,34,42)(H,35,43)(H,36,39)(H,37,41)/t18?,19-,23+,24-,32?/m1/s1
InChIKey
ZQKLJDBVGOSNGH-ZDQXJIIESA-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-(2-chlorophenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

709.2548 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.26208 225.1
[M+Na]+ 732.24402 221.9
[M-H]- 708.24752 232.6
[M+NH4]+ 727.28862 217.2
[M+K]+ 748.21796 220.3
[M+H-H2O]+ 692.25206 225.7
[M+HCOO]- 754.25300 227.3
[M+CH3COO]- 768.26865 275.7
[M+Na-2H]- 730.22947 230.7
[M]+ 709.25425 235.4
[M]- 709.25535 235.4
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

No patent data available for this compound.