CID 480450

((2r)-4,6-dioxabicyclo[3.3.0]oct-2-yloxy)-n-[(1s,2r)-3-((2h-benzo[3,4-d]1,3-dioxolan-5-ylsulfonyl) {2,2-dimethyl-7-[(methylsulfonyl)amino]heptyl}amino)-2-hydroxy-1-benzylpropyl] carboxamide

Structural Information

Molecular Formula
C34H49N3O11S2
SMILES
CC(C)(CCCCCNS(=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=CC5=C(C=C4)OCO5
InChI
InChI=1S/C34H49N3O11S2/c1-34(2,15-8-5-9-16-35-49(3,40)41)22-37(50(42,43)25-12-13-29-30(19-25)47-23-46-29)20-28(38)27(18-24-10-6-4-7-11-24)36-33(39)48-31-21-45-32-26(31)14-17-44-32/h4,6-7,10-13,19,26-28,31-32,35,38H,5,8-9,14-18,20-23H2,1-3H3,(H,36,39)/t26-,27-,28+,31-,32+/m0/s1
InChIKey
YOMLBTXKNSVNLV-OLNQLETPSA-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-[7-(methanesulfonamido)-2,2-dimethylheptyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

739.2808 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 740.28808 264.6
[M+Na]+ 762.27002 269.9
[M-H]- 738.27352 268.4
[M+NH4]+ 757.31462 269.3
[M+K]+ 778.24396 275.5
[M+H-H2O]+ 722.27806 254.6
[M+HCOO]- 784.27900 270.1
[M+CH3COO]- 798.29465 281.7
[M+Na-2H]- 760.25547 280.4
[M]+ 739.28025 291.4
[M]- 739.28135 291.4
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.