CID 480354

(3r,3as,6ar or 3s,3ar,6as) hexahydrofuro[2,3-b] furan-3-yl-n-((1s,2r)-1-benzyl-3-2,2-dimethyl-5-[(methylsulfonyl) amino] pentyl[(4-methoxyphenyl) sulfonyl] amino-2-hydroxypropyl) carbamate

Structural Information

Molecular Formula
C32H47N3O10S2
SMILES
CC(C)(CCCNS(=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=C(C=C4)OC
InChI
InChI=1S/C32H47N3O10S2/c1-32(2,16-8-17-33-46(4,38)39)22-35(47(40,41)25-13-11-24(42-3)12-14-25)20-28(36)27(19-23-9-6-5-7-10-23)34-31(37)45-29-21-44-30-26(29)15-18-43-30/h5-7,9-14,26-30,33,36H,8,15-22H2,1-4H3,(H,34,37)/t26-,27-,28+,29-,30+/m0/s1
InChIKey
FOVBAZGSLOYWTD-FVYAUOJASA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[[5-(methanesulfonamido)-2,2-dimethylpentyl]-(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

697.27026 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.27754 254.6
[M+Na]+ 720.25948 249.2
[M-H]- 696.26298 262.4
[M+NH4]+ 715.30408 253.2
[M+K]+ 736.23342 252.5
[M+H-H2O]+ 680.26752 249.6
[M+HCOO]- 742.26846 257.4
[M+CH3COO]- 756.28411 275.1
[M+Na-2H]- 718.24493 259.3
[M]+ 697.26971 263.0
[M]- 697.27081 263.0
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.