CID 480444

((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-4-[(methylsulfonyl)amino]butyl}amino)-2-hydroxy-1-benzylpropyl] carboxamide

Structural Information

Molecular Formula
C31H43N3O11S2
SMILES
CC(C)(CCNS(=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/C31H43N3O11S2/c1-31(2,12-13-32-46(3,37)38)19-34(47(39,40)22-9-10-26-27(16-22)44-20-43-26)17-25(35)24(15-21-7-5-4-6-8-21)33-30(36)45-28-18-42-29-23(28)11-14-41-29/h4-10,16,23-25,28-29,32,35H,11-15,17-20H2,1-3H3,(H,33,36)/t23-,24-,25+,28-,29+/m0/s1
InChIKey
JLJRVCIHLOBUND-KTJDEMTHSA-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-[4-(methanesulfonamido)-2,2-dimethylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

697.2339 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.24118 256.7
[M+Na]+ 720.22312 261.9
[M-H]- 696.22662 260.4
[M+NH4]+ 715.26772 261.4
[M+K]+ 736.19706 267.9
[M+H-H2O]+ 680.23116 246.8
[M+HCOO]- 742.23210 262.4
[M+CH3COO]- 756.24775 274.1
[M+Na-2H]- 718.20857 272.2
[M]+ 697.23335 283.3
[M]- 697.23445 283.3
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.