CID 480474

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-[(1s,2r)-3-({2,2-dimethyl-6-[(methylsulfonyl)amino]hexyl}{[3-(methylamino)phenyl]sulfonyl}amino)-2-hydroxy-1-benzylpropyl] carboxamide

Structural Information

Molecular Formula
C33H50N4O9S2
SMILES
CC(C)(CCCCNS(=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=CC(=C4)NC
InChI
InChI=1S/C33H50N4O9S2/c1-33(2,16-8-9-17-35-47(4,40)41)23-37(48(42,43)26-14-10-13-25(20-26)34-3)21-29(38)28(19-24-11-6-5-7-12-24)36-32(39)46-30-22-45-31-27(30)15-18-44-31/h5-7,10-14,20,27-31,34-35,38H,8-9,15-19,21-23H2,1-4H3,(H,36,39)/t27-,28-,29+,30-,31+/m0/s1
InChIKey
KRVJRFITQPASDF-XVEIJSAGSA-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-[[6-(methanesulfonamido)-2,2-dimethylhexyl]-[3-(methylamino)phenyl]sulfonylamino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.30194 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.30922 257.1
[M+Na]+ 733.29116 250.7
[M-H]- 709.29466 264.4
[M+NH4]+ 728.33576 255.0
[M+K]+ 749.26510 253.2
[M+H-H2O]+ 693.29920 251.6
[M+HCOO]- 755.30014 260.3
[M+CH3COO]- 769.31579 280.9
[M+Na-2H]- 731.27661 280.6
[M]+ 710.30139 263.7
[M]- 710.30249 263.7
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.