CID 480741

((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-methoxy-n-methylcarbamoyloxy)-2,2-dimethylbutyl]amino}-2-hydroxy-1-benzylpropyl) carboxamide

Structural Information

Molecular Formula
C33H45N3O12S
SMILES
CC(C)(CCOC(=O)N(C)OC)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/C33H45N3O12S/c1-33(2,13-15-44-32(39)35(3)42-4)20-36(49(40,41)23-10-11-27-28(17-23)47-21-46-27)18-26(37)25(16-22-8-6-5-7-9-22)34-31(38)48-29-19-45-30-24(29)12-14-43-30/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
OFQDONBHNXYTNM-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-methoxy-N-methylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

707.2724 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.27968 261.8
[M+Na]+ 730.26162 264.2
[M-H]- 706.26512 265.9
[M+NH4]+ 725.30622 265.7
[M+K]+ 746.23556 271.1
[M+H-H2O]+ 690.26966 250.6
[M+HCOO]- 752.27060 266.6
[M+CH3COO]- 766.28625 281.1
[M+Na-2H]- 728.24707 279.0
[M]+ 707.27185 287.6
[M]- 707.27295 287.6
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.