CID 15958642

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

Structural Information

Molecular Formula
C28H45N5O9S
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)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C28H45N5O9S/c1-10-16-14-28(16,23(36)31-43(39,40)18-11-12-18)30-21(34)19-13-17(41-25(38)32(8)9)15-33(19)22(35)20(26(2,3)4)29-24(37)42-27(5,6)7/h10,16-20H,1,11-15H2,2-9H3,(H,29,37)(H,30,34)(H,31,36)/t16?,17-,19+,20-,28?/m1/s1
InChIKey
JZVAFPHQMLPJKC-AEBDBXEDSA-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,N-dimethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

627.2938 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 628.30108 235.3
[M+Na]+ 650.28302 251.8
[M-H]- 626.28652 248.4
[M+NH4]+ 645.32762 251.9
[M+K]+ 666.25696 215.2
[M+H-H2O]+ 610.29106 218.8
[M+HCOO]- 672.29200 242.4
[M+CH3COO]- 686.30765 267.9
[M+Na-2H]- 648.26847 217.7
[M]+ 627.29325 247.0
[M]- 627.29435 247.0
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.