CID 441099

Dtdp-3,4-didehydro-2,6-dideoxy-alpha-d-glucose(2-)

Structural Information

Molecular Formula
C16H22N2O14P2
SMILES
C[C@@H]1C(=O)C(=O)C[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
InChI
InChI=1S/C16H22N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-9,11-13,19H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,11-,12-,13-/m1/s1
InChIKey
FHKRUUVTZNTHKJ-NJIBTWPXSA-N
Compound name
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,6R)-6-methyl-4,5-dioxooxan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

0
Patents

528.0546 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.06188 205.9
[M+Na]+ 551.04382 208.2
[M+NH4]+ 546.08842 205.7
[M+K]+ 567.01776 210.2
[M-H]- 527.04732 198.8
[M+Na-2H]- 549.02927 213.1
[M]+ 528.05405 203.4
[M]- 528.05515 203.4
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.