CID 480404

(3r,3as,6ar)-hexahydrofuro [2,3-b] furan-3-yl n-[(1s,2r)-1-benzyl-3-((2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl) 5-[(methoxycarbonyl) amino]-2,2-dimethylpentylamino)-2-hydroxypropyl] carbamate

Structural Information

Molecular Formula
C34H47N3O11S
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=CC5=C4OCCO5
InChI
InChI=1S/C34H47N3O11S/c1-34(2,14-8-15-35-32(39)43-3)22-37(49(41,42)29-12-7-11-27-30(29)45-18-17-44-27)20-26(38)25(19-23-9-5-4-6-10-23)36-33(40)48-28-21-47-31-24(28)13-16-46-31/h4-7,9-12,24-26,28,31,38H,8,13-22H2,1-3H3,(H,35,39)(H,36,40)/t24-,25-,26+,28-,31+/m0/s1
InChIKey
ZSAOZRLCZIHKKJ-QBZVEMMWSA-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]-(2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl)amino]-4,4-dimethylpentyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.29315 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.30043 266.9
[M+Na]+ 728.28237 268.9
[M-H]- 704.28587 268.6
[M+NH4]+ 723.32697 270.0
[M+K]+ 744.25631 273.3
[M+H-H2O]+ 688.29041 255.3
[M+HCOO]- 750.29135 270.9
[M+CH3COO]- 764.30700 280.5
[M+Na-2H]- 726.26782 286.6
[M]+ 705.29260 291.7
[M]- 705.29370 291.7
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.