CID 452282

Diphosphoglucose-azddu

Structural Information

Molecular Formula
C15H23N5O15P2
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC(=O)NC2=O)COP(=O)(O)OP(=O)(O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)N=[N+]=[N-]
InChI
InChI=1S/C15H23N5O15P2/c16-19-18-6-3-10(20-2-1-9(22)17-15(20)26)32-8(6)5-31-36(27,28)35-37(29,30)34-14-13(25)12(24)11(23)7(4-21)33-14/h1-2,6-8,10-14,21,23-25H,3-5H2,(H,27,28)(H,29,30)(H,17,22,26)/t6-,7+,8+,10+,11+,12-,13+,14+/m0/s1
InChIKey
UMRLAMTYOVYVEO-SEKGBAOZSA-N
Compound name
[[(2S,3S,5R)-3-azido-5-(2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

575.0666 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 576.07388 214.4
[M+Na]+ 598.05582 216.1
[M-H]- 574.05932 211.8
[M+NH4]+ 593.10042 215.5
[M+K]+ 614.02976 215.9
[M+H-H2O]+ 558.06386 204.2
[M+HCOO]- 620.06480 217.8
[M+CH3COO]- 634.08045 241.5
[M+Na-2H]- 596.04127 233.9
[M]+ 575.06605 222.2
[M]- 575.06715 222.2
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.