CID 480747

[(3as,4r,6ar)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] n-[(1s,2r)-3-[1,3-benzodioxol-5-ylsulfonyl-[6-(hydroxycarbamoyloxy)-2,2-dimethyl-hexyl]amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C33H45N3O12S
SMILES
CC(C)(CCCCOC(=O)NO)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(2,13-6-7-14-44-32(39)35-40)20-36(49(41,42)23-10-11-27-28(17-23)47-21-46-27)18-26(37)25(16-22-8-4-3-5-9-22)34-31(38)48-29-19-45-30-24(29)12-15-43-30/h3-5,8-11,17,24-26,29-30,37,40H,6-7,12-16,18-21H2,1-2H3,(H,34,38)(H,35,39)/t24-,25-,26+,29-,30+/m0/s1
InChIKey
ZJKMLSIUTFXANT-UGSBDYSCSA-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-[6-(hydroxycarbamoyloxy)-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

707.2724 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.27968 263.4
[M+Na]+ 730.26162 265.7
[M-H]- 706.26512 266.3
[M+NH4]+ 725.30622 267.0
[M+K]+ 746.23556 274.2
[M+H-H2O]+ 690.26966 252.2
[M+HCOO]- 752.27060 267.8
[M+CH3COO]- 766.28625 277.2
[M+Na-2H]- 728.24707 279.6
[M]+ 707.27185 286.7
[M]- 707.27295 286.7
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.