CID 480352

(3r,3as,6ar or 3s,3ar,6as) hexahydrofuro [2,3-b] furan-3-yl n-((1s,2r)-1-benzyl-2-hydroxy-3-5-[(methoxycarbonyl) amino]-2,2-dimethylpentyl[(4-methoxyphenyl) sulfonyl] aminopropyl) carbamate

Structural Information

Molecular Formula
C33H47N3O10S
SMILES
CC(C)(CCCNC(=O)OC)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/C33H47N3O10S/c1-33(2,16-8-17-34-31(38)43-4)22-36(47(40,41)25-13-11-24(42-3)12-14-25)20-28(37)27(19-23-9-6-5-7-10-23)35-32(39)46-29-21-45-30-26(29)15-18-44-30/h5-7,9-14,26-30,37H,8,15-22H2,1-4H3,(H,34,38)(H,35,39)/t26-,27-,28+,29-,30+/m0/s1
InChIKey
DGYGVFUDKLUYIH-FVYAUOJASA-N
Compound name
methyl N-[5-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(4-methoxyphenyl)sulfonylamino]-4,4-dimethylpentyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

677.2982 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.30548 253.9
[M+Na]+ 700.28742 247.8
[M-H]- 676.29092 262.8
[M+NH4]+ 695.33202 253.0
[M+K]+ 716.26136 252.5
[M+H-H2O]+ 660.29546 247.5
[M+HCOO]- 722.29640 261.2
[M+CH3COO]- 736.31205 275.0
[M+Na-2H]- 698.27287 253.7
[M]+ 677.29765 262.3
[M]- 677.29875 262.3
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.