CID 480410

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

Structural Information

Molecular Formula
C33H47N3O11S2
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=CC5=C4OCCO5
InChI
InChI=1S/C33H47N3O11S2/c1-33(2,14-8-15-34-48(3,39)40)22-36(49(41,42)29-12-7-11-27-30(29)44-18-17-43-27)20-26(37)25(19-23-9-5-4-6-10-23)35-32(38)47-28-21-46-31-24(28)13-16-45-31/h4-7,9-12,24-26,28,31,34,37H,8,13-22H2,1-3H3,(H,35,38)/t24-,25-,26+,28-,31+/m0/s1
InChIKey
WYKKFFFEAVCMCK-QBZVEMMWSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[2,3-dihydro-1,4-benzodioxin-5-ylsulfonyl-[5-(methanesulfonamido)-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

725.2652 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.27248 264.6
[M+Na]+ 748.25442 269.1
[M-H]- 724.25792 266.9
[M+NH4]+ 743.29902 268.7
[M+K]+ 764.22836 271.6
[M+H-H2O]+ 708.26246 254.3
[M+HCOO]- 770.26340 269.6
[M+CH3COO]- 784.27905 280.6
[M+Na-2H]- 746.23987 283.4
[M]+ 725.26465 291.8
[M]- 725.26575 291.8
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.