CID 480743

[(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-[5-(hydroxycarbamoyloxy)-2,2-dimethyl-pentyl]amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C32H43N3O12S
SMILES
CC(C)(CCCOC(=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/C32H43N3O12S/c1-32(2,12-6-13-43-31(38)34-39)19-35(48(40,41)22-9-10-26-27(16-22)46-20-45-26)17-25(36)24(15-21-7-4-3-5-8-21)33-30(37)47-28-18-44-29-23(28)11-14-42-29/h3-5,7-10,16,23-25,28-29,36,39H,6,11-15,17-20H2,1-2H3,(H,33,37)(H,34,38)/t23-,24-,25+,28-,29+/m0/s1
InChIKey
SDDDUJVIIXUUIO-KTJDEMTHSA-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-[5-(hydroxycarbamoyloxy)-2,2-dimethylpentyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

693.2568 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.26408 260.7
[M+Na]+ 716.24602 262.9
[M-H]- 692.24952 263.6
[M+NH4]+ 711.29062 264.3
[M+K]+ 732.21996 271.6
[M+H-H2O]+ 676.25406 249.5
[M+HCOO]- 738.25500 265.1
[M+CH3COO]- 752.27065 274.6
[M+Na-2H]- 714.23147 276.8
[M]+ 693.25625 283.9
[M]- 693.25735 283.9
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.