CID 441096

Dtdp-3-dehydro-6-deoxy-alpha-d-galactose(2-)

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

2
Patents

546.0652 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.07248 208.2
[M+Na]+ 569.05442 210.8
[M-H]- 545.05792 204.3
[M+NH4]+ 564.09902 207.8
[M+K]+ 585.02836 206.0
[M+H-H2O]+ 529.06246 197.0
[M+HCOO]- 591.06340 210.4
[M+CH3COO]- 605.07905 239.9
[M+Na-2H]- 567.03987 214.7
[M]+ 546.06465 199.5
[M]- 546.06575 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.