CID 480405

(3r,3as,6ar)-hexahydrofuro [2,3-b] furan-3-yl-n-(1s,2r)-3-[(1,3-benzodioxol-5-ylsulfonyl) (5-[(dimethylamino) carbonyl]amino-2,2-dimethylpentyl) amino]-1-benzyl-2-hydroxypropyl carbamate

Structural Information

Molecular Formula
C34H48N4O10S
SMILES
CC(C)(CCCNC(=O)N(C)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=C4OCO5
InChI
InChI=1S/C34H48N4O10S/c1-34(2,15-9-16-35-32(40)37(3)4)21-38(49(42,43)29-13-8-12-27-30(29)47-22-46-27)19-26(39)25(18-23-10-6-5-7-11-23)36-33(41)48-28-20-45-31-24(28)14-17-44-31/h5-8,10-13,24-26,28,31,39H,9,14-22H2,1-4H3,(H,35,40)(H,36,41)/t24-,25-,26+,28-,31+/m0/s1
InChIKey
SVEAVDOPPMOOPK-QBZVEMMWSA-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-4-ylsulfonyl-[5-(dimethylcarbamoylamino)-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

704.30914 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.31642 266.4
[M+Na]+ 727.29836 269.1
[M-H]- 703.30186 270.5
[M+NH4]+ 722.34296 270.7
[M+K]+ 743.27230 277.2
[M+H-H2O]+ 687.30640 254.9
[M+HCOO]- 749.30734 271.4
[M+CH3COO]- 763.32299 284.7
[M+Na-2H]- 725.28381 285.9
[M]+ 704.30859 295.6
[M]- 704.30969 295.6
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.