CID 46174038

Dtdp-4-dehydro-2,3,6-trideoxy-alpha-d-hexopyranose

Structural Information

Molecular Formula
C16H24N2O13P2
SMILES
C[C@@H]1C(=O)CC[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/C16H24N2O13P2/c1-8-6-18(16(22)17-15(8)21)13-5-11(20)12(29-13)7-27-32(23,24)31-33(25,26)30-14-4-3-10(19)9(2)28-14/h6,9,11-14,20H,3-5,7H2,1-2H3,(H,23,24)(H,25,26)(H,17,21,22)/t9-,11+,12-,13-,14-/m1/s1
InChIKey
YINKRXMSCURQIS-RHZHCTOVSA-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-5-oxooxan-2-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

514.0754 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.08268 202.4
[M+Na]+ 537.06462 204.2
[M-H]- 513.06812 203.4
[M+NH4]+ 532.10922 202.0
[M+K]+ 553.03856 208.3
[M+H-H2O]+ 497.07266 190.3
[M+HCOO]- 559.07360 219.5
[M+CH3COO]- 573.08925 234.4
[M+Na-2H]- 535.05007 211.5
[M]+ 514.07485 205.4
[M]- 514.07595 205.4
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.