CID 5274325

[(2r,3r,4s,5r)-6-[[(3ar,4r,6r,6ar)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxysulfonylcarbamoyloxy]-3,4,5-triacetoxy-tetrahydropyran-2-yl]methyl acetate

Structural Information

Molecular Formula
C27H35N3O19S
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)OC(=O)NS(=O)(=O)OC[C@@H]2[C@@H]3[C@H]([C@@H](O2)N4C=CC(=O)NC4=O)OC(O3)(C)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C27H35N3O19S/c1-11(31)40-9-15-18(42-12(2)32)20(43-13(3)33)22(44-14(4)34)24(46-15)47-26(37)29-50(38,39)41-10-16-19-21(49-27(5,6)48-19)23(45-16)30-8-7-17(35)28-25(30)36/h7-8,15-16,18-24H,9-10H2,1-6H3,(H,29,37)(H,28,35,36)/t15-,16-,18-,19-,20+,21-,22-,23-,24?/m1/s1
InChIKey
GUPZARDMDJJADF-KFAVKWBPSA-N
Compound name
[(2R,3R,4S,5R)-6-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxysulfonylcarbamoyloxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

737.15857 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 738.16585 229.4
[M+Na]+ 760.14779 228.9
[M-H]- 736.15129 229.2
[M+NH4]+ 755.19239 230.5
[M+K]+ 776.12173 227.2
[M+H-H2O]+ 720.15583 222.3
[M+HCOO]- 782.15677 232.4
[M+CH3COO]- 796.17242 236.4
[M+Na-2H]- 758.13324 244.6
[M]+ 737.15802 240.6
[M]- 737.15912 240.6
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.