CID 15958600

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

Structural Information

Molecular Formula
C33H47N5O9S
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)N(C)C4=CC=CC=C4)NC(=O)OC(C)(C)C
InChI
InChI=1S/C33H47N5O9S/c1-9-20-18-33(20,28(41)36-48(44,45)23-15-16-23)35-26(39)24-17-22(46-30(43)37(8)21-13-11-10-12-14-21)19-38(24)27(40)25(31(2,3)4)34-29(42)47-32(5,6)7/h9-14,20,22-25H,1,15-19H2,2-8H3,(H,34,42)(H,35,39)(H,36,41)/t20?,22-,24+,25-,33?/m1/s1
InChIKey
WKFJCLDZVKSYIU-BUCSIQSMSA-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-methyl-N-phenylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

689.30945 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.31673 227.3
[M+Na]+ 712.29867 223.2
[M-H]- 688.30217 235.3
[M+NH4]+ 707.34327 219.6
[M+K]+ 728.27261 223.4
[M+H-H2O]+ 672.30671 226.9
[M+HCOO]- 734.30765 233.1
[M+CH3COO]- 748.32330 276.4
[M+Na-2H]- 710.28412 240.6
[M]+ 689.30890 236.6
[M]- 689.31000 236.6
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.