CID 441096

Dtdp-3-dehydro-6-deoxy-alpha-d-glucose

Structural Information

Molecular Formula
C16H24N2O15P2
SMILES
C[C@@H]1[C@H](C(=O)[C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)O
InChI
InChI=1S/C16H24N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-11,13,15,19-20,22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11-,13-,15-/m1/s1
InChIKey
GTUIYEAZCHHLMA-BGLXAFIRSA-N
Compound name
[(2R,3S,5R,6R)-3,5-dihydroxy-6-methyl-4-oxooxan-2-yl] [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

546.0652 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.072476 208.2
[M+Na]+ 569.054418 210.8
[M-H]- 545.057924 204.3
[M+NH4]+ 564.099023 207.8
[M+K]+ 585.028358 206.0
[M+H-H2O]+ 529.062460 197.0
[M+HCOO]- 591.063401 210.4
[M+CH3COO]- 605.079051 239.9
[M+Na-2H]- 567.039866 214.7
[M]+ 546.06465142 199.5
[M]- 546.06574858 199.5
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.