CID 480713

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

Structural Information

Molecular Formula
C33H45N3O11S
SMILES
CC(C)(CCOC(=O)N(C)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/C33H45N3O11S/c1-33(2,13-15-43-32(39)35(3)4)20-36(48(40,41)23-10-11-27-28(17-23)46-21-45-27)18-26(37)25(16-22-8-6-5-7-9-22)34-31(38)47-29-19-44-30-24(29)12-14-42-30/h5-11,17,24-26,29-30,37H,12-16,18-21H2,1-4H3,(H,34,38)/t24-,25-,26+,29-,30+/m0/s1
InChIKey
QFXRMSVVJURLKR-UGSBDYSCSA-N
Compound name
[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(1,3-benzodioxol-5-ylsulfonyl)amino]-3,3-dimethylbutyl] N,N-dimethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

691.27747 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.28475 260.1
[M+Na]+ 714.26669 262.9
[M-H]- 690.27019 264.4
[M+NH4]+ 709.31129 264.3
[M+K]+ 730.24063 269.8
[M+H-H2O]+ 674.27473 248.9
[M+HCOO]- 736.27567 265.2
[M+CH3COO]- 750.29132 278.9
[M+Na-2H]- 712.25214 277.6
[M]+ 691.27692 286.9
[M]- 691.27802 286.9
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.