CID 5271666

[(2r,3s,4r,5r,6r)-5-acetamido-3,4-diacetoxy-6-[[(2r,3s,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxysulfonylcarbamoyloxy]tetrahydropyran-2-yl]methyl acetate

Structural Information

Molecular Formula
C24H32N4O18S
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC(=O)NS(=O)(=O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)COC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C24H32N4O18S/c1-9(29)25-16-20(43-12(4)32)19(42-11(3)31)14(7-40-10(2)30)45-22(16)46-24(37)27-47(38,39)41-8-13-17(34)18(35)21(44-13)28-6-5-15(33)26-23(28)36/h5-6,13-14,16-22,34-35H,7-8H2,1-4H3,(H,25,29)(H,27,37)(H,26,33,36)/t13-,14-,16-,17-,18-,19-,20-,21-,22-/m1/s1
InChIKey
YPEBJZPTMXXSBW-BOBGNXJYSA-N
Compound name
[(2R,3S,4R,5R,6R)-5-acetamido-3,4-diacetyloxy-6-[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxysulfonylcarbamoyloxy]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

696.14325 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.15053 236.5
[M+Na]+ 719.13247 236.3
[M-H]- 695.13597 234.6
[M+NH4]+ 714.17707 236.9
[M+K]+ 735.10641 231.2
[M+H-H2O]+ 679.14051 224.1
[M+HCOO]- 741.14145 238.6
[M+CH3COO]- 755.15710 242.5
[M+Na-2H]- 717.11792 254.1
[M]+ 696.14270 248.3
[M]- 696.14380 248.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.