CID 480377

(3r,3as,6ar or 3s,3ar,6as)-hexahydrofuro [2,3-b] furan-3-yl n-((1s,2r)-1-benzyl-3-[4-(dimethylamino)-2,2-dimethylbutyl][(4-methoxyphenyl) sulfonyl] amino-2-hydroxypropyl) carbamate

Structural Information

Molecular Formula
C32H47N3O8S
SMILES
CC(C)(CCN(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=C(C=C4)OC
InChI
InChI=1S/C32H47N3O8S/c1-32(2,16-17-34(3)4)22-35(44(38,39)25-13-11-24(40-5)12-14-25)20-28(36)27(19-23-9-7-6-8-10-23)33-31(37)43-29-21-42-30-26(29)15-18-41-30/h6-14,26-30,36H,15-22H2,1-5H3,(H,33,37)/t26-,27-,28+,29-,30+/m0/s1
InChIKey
JBLKSMQSQJFJMO-FVYAUOJASA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-(dimethylamino)-2,2-dimethylbutyl]-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

633.3084 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.31568 248.7
[M+Na]+ 656.29762 244.2
[M-H]- 632.30112 259.2
[M+NH4]+ 651.34222 250.6
[M+K]+ 672.27156 248.2
[M+H-H2O]+ 616.30566 242.2
[M+HCOO]- 678.30660 257.3
[M+CH3COO]- 692.32225 271.5
[M+Na-2H]- 654.28307 247.4
[M]+ 633.30785 256.7
[M]- 633.30895 256.7
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.