CID 480739

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-3-[1,3-benzodioxol-5-ylsulfonyl-[4-(hydroxycarbamoyloxy)-2,2-dimethyl-butyl]amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C31H41N3O12S
SMILES
CC(C)(CCOC(=O)NO)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C31H41N3O12S/c1-31(2,11-13-42-30(37)33-38)18-34(47(39,40)21-8-9-25-26(15-21)45-19-44-25)16-24(35)23(14-20-6-4-3-5-7-20)32-29(36)46-27-17-43-28-22(27)10-12-41-28/h3-9,15,22-24,27-28,35,38H,10-14,16-19H2,1-2H3,(H,32,36)(H,33,37)/t22-,23-,24+,27-,28+/m0/s1
InChIKey
NKYPKCXQAKUOLB-JOQJHHFZSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[4-(hydroxycarbamoyloxy)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

679.2411 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.24838 258.0
[M+Na]+ 702.23032 260.2
[M-H]- 678.23382 260.8
[M+NH4]+ 697.27492 261.5
[M+K]+ 718.20426 269.0
[M+H-H2O]+ 662.23836 246.9
[M+HCOO]- 724.23930 262.5
[M+CH3COO]- 738.25495 272.0
[M+Na-2H]- 700.21577 274.0
[M]+ 679.24055 281.1
[M]- 679.24165 281.1
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.