CID 480395

(3r,3as,6ar)-hexahydrofuro [2,3-b]-furan-3-yl n-[(1s,2r)-1-benzyl-3-((2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl) 2,2-dimethyl-6-[(methylsufonyl) amino] hexylamino)-2-hydroxypropyl ] carbamate

Structural Information

Molecular Formula
C34H49N3O11S2
SMILES
CC(C)(CCCCNS(=O)(=O)C)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=CC=CC5=C4OCCO5
InChI
InChI=1S/C34H49N3O11S2/c1-34(2,15-7-8-16-35-49(3,40)41)23-37(50(42,43)30-13-9-12-28-31(30)45-19-18-44-28)21-27(38)26(20-24-10-5-4-6-11-24)36-33(39)48-29-22-47-32-25(29)14-17-46-32/h4-6,9-13,25-27,29,32,35,38H,7-8,14-23H2,1-3H3,(H,36,39)/t25-,26-,27+,29-,32+/m0/s1
InChIKey
ALPFOSYREMCYTN-OZARJBQJSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl-[6-(methanesulfonamido)-2,2-dimethylhexyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

739.2808 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.28808 267.3
[M+Na]+ 762.27002 271.8
[M-H]- 738.27352 269.6
[M+NH4]+ 757.31462 271.3
[M+K]+ 778.24396 274.2
[M+H-H2O]+ 722.27806 256.9
[M+HCOO]- 784.27900 272.2
[M+CH3COO]- 798.29465 283.1
[M+Na-2H]- 760.25547 286.2
[M]+ 739.28025 294.6
[M]- 739.28135 294.6
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.