CID 15958627

Ethyl 3-[[(3r,5s)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate

Structural Information

Molecular Formula
C35H49N5O11S
SMILES
CCOC(=O)C1=CC(=CC=C1)NC(=O)O[C@@H]2C[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4
InChI
InChI=1S/C35H49N5O11S/c1-9-21-18-35(21,30(44)39-52(47,48)24-14-15-24)38-27(41)25-17-23(50-31(45)36-22-13-11-12-20(16-22)29(43)49-10-2)19-40(25)28(42)26(33(3,4)5)37-32(46)51-34(6,7)8/h9,11-13,16,21,23-26H,1,10,14-15,17-19H2,2-8H3,(H,36,45)(H,37,46)(H,38,41)(H,39,44)/t21?,23-,25+,26-,35?/m1/s1
InChIKey
WTFFGMNFTPTFHH-YJLTZPOYSA-N
Compound name
ethyl 3-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

747.31494 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 748.32222 221.0
[M+Na]+ 770.30416 230.2
[M-H]- 746.30766 224.8
[M+NH4]+ 765.34876 225.4
[M+K]+ 786.27810 219.1
[M+H-H2O]+ 730.31220 201.1
[M+HCOO]- 792.31314 227.3
[M+CH3COO]- 806.32879 283.2
[M+Na-2H]- 768.28961 246.2
[M]+ 747.31439 244.6
[M]- 747.31549 244.6
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.