CID 480496

((2s)-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-6-[(methylsulfonyl)amino]hexyl}amino)-2-hydroxy-1-benzylpropyl] carboxamide

Structural Information

Molecular Formula
C33H47N3O11S2
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=CC5=C(C=C4)OCO5
InChI
InChI=1S/C33H47N3O11S2/c1-33(2,14-7-8-15-34-48(3,39)40)21-36(49(41,42)24-11-12-28-29(18-24)46-22-45-28)19-27(37)26(17-23-9-5-4-6-10-23)35-32(38)47-30-20-44-31-25(30)13-16-43-31/h4-6,9-12,18,25-27,30-31,34,37H,7-8,13-17,19-22H2,1-3H3,(H,35,38)/t25-,26+,27-,30-,31+/m1/s1
InChIKey
LJIVSQNVMTXLOR-TXLLHCEZSA-N
Compound name
[(3aR,4S,6aS)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl-[6-(methanesulfonamido)-2,2-dimethylhexyl]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

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.27248 262.0
[M+Na]+ 748.25442 267.2
[M-H]- 724.25792 265.7
[M+NH4]+ 743.29902 266.7
[M+K]+ 764.22836 273.0
[M+H-H2O]+ 708.26246 252.0
[M+HCOO]- 770.26340 267.5
[M+CH3COO]- 784.27905 279.2
[M+Na-2H]- 746.23987 277.7
[M]+ 725.26465 288.7
[M]- 725.26575 288.7
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.