CID 15958608

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

Structural Information

Molecular Formula
C33H46ClN5O10S
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=C(C=CC(=C4)Cl)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C33H46ClN5O10S/c1-9-18-16-33(18,28(42)38-50(45,46)21-11-12-21)37-26(40)23-15-20(48-29(43)35-22-14-19(34)10-13-24(22)47-8)17-39(23)27(41)25(31(2,3)4)36-30(44)49-32(5,6)7/h9-10,13-14,18,20-21,23,25H,1,11-12,15-17H2,2-8H3,(H,35,43)(H,36,44)(H,37,40)(H,38,42)/t18?,20-,23+,25-,33?/m1/s1
InChIKey
ZNKCWZRTXWLKQA-QMYXZAIASA-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-(5-chloro-2-methoxyphenyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

739.2654 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.27268 208.5
[M+Na]+ 762.25462 218.7
[M-H]- 738.25812 212.1
[M+NH4]+ 757.29922 213.3
[M+K]+ 778.22856 207.7
[M+H-H2O]+ 722.26266 189.7
[M+HCOO]- 784.26360 215.5
[M+CH3COO]- 798.27925 280.9
[M+Na-2H]- 760.24007 234.7
[M]+ 739.26485 231.5
[M]- 739.26595 231.5
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.