CID 6321086

Chembl365653

Structural Information

Molecular Formula
C32H45N3O12S2
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCCCNS(=O)(=O)C)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC5=C(C=C4)OCO5
InChI
InChI=1S/C32H45N3O12S2/c1-21(2)17-35(49(40,41)24-9-10-28-29(16-24)46-20-45-28)18-27(36)26(34-32(37)47-30-19-44-31-25(30)11-14-43-31)15-22-5-7-23(8-6-22)42-13-4-12-33-48(3,38)39/h5-10,16,21,25-27,30-31,33,36H,4,11-15,17-20H2,1-3H3,(H,34,37)/t25-,26-,27+,30-,31+/m0/s1
InChIKey
UVPIIGFPOBZLEX-JIPUOCAHSA-N
Compound name
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-[4-[3-(methanesulfonamido)propoxy]phenyl]butan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

727.24445 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.25173 261.0
[M+Na]+ 750.23367 265.4
[M-H]- 726.23717 265.1
[M+NH4]+ 745.27827 265.8
[M+K]+ 766.20761 271.9
[M+H-H2O]+ 710.24171 251.6
[M+HCOO]- 772.24265 266.6
[M+CH3COO]- 786.25830 280.7
[M+Na-2H]- 748.21912 278.1
[M]+ 727.24390 289.3
[M]- 727.24500 289.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.