CID 15958609

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

Structural Information

Molecular Formula
C33H45N5O11S
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=CC5=C(C=C4)OCO5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C33H45N5O11S/c1-8-18-15-33(18,28(41)37-50(44,45)21-10-11-21)36-26(39)22-14-20(48-29(42)34-19-9-12-23-24(13-19)47-17-46-23)16-38(22)27(40)25(31(2,3)4)35-30(43)49-32(5,6)7/h8-9,12-13,18,20-22,25H,1,10-11,14-17H2,2-7H3,(H,34,42)(H,35,43)(H,36,39)(H,37,41)/t18?,20-,22+,25-,33?/m1/s1
InChIKey
SBURGDXJZXXBPZ-CRFVBVSRSA-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-(1,3-benzodioxol-5-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.2836 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.29088 225.2
[M+Na]+ 742.27282 233.0
[M-H]- 718.27632 228.5
[M+NH4]+ 737.31742 229.4
[M+K]+ 758.24676 228.7
[M+H-H2O]+ 702.28086 208.4
[M+HCOO]- 764.28180 231.2
[M+CH3COO]- 778.29745 279.3
[M+Na-2H]- 740.25827 246.9
[M]+ 719.28305 246.6
[M]- 719.28415 246.6
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.