CID 122706408

Tdp-2-deoxy-5-keto-dihydrostreptose

Structural Information

Molecular Formula
C16H24N2O15P2
SMILES
C[C@H]1[C@](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)(C(=O)O)O
InChI
InChI=1S/C16H24N2O15P2/c1-7-5-18(15(23)17-13(7)20)11-3-9(19)10(31-11)6-29-34(25,26)33-35(27,28)32-12-4-16(24,14(21)22)8(2)30-12/h5,8-12,19,24H,3-4,6H2,1-2H3,(H,21,22)(H,25,26)(H,27,28)(H,17,20,23)/t8-,9-,10+,11+,12+,16+/m0/s1
InChIKey
PCPWBAPCDVKUNQ-GSARERDTSA-N
Compound name
(2S,3R,5R)-3-hydroxy-5-[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-2-methyloxolane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

546.0652 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.072476 197.5
[M+Na]+ 569.054418 200.7
[M-H]- 545.057924 195.7
[M+NH4]+ 564.099023 197.9
[M+K]+ 585.028358 198.6
[M+H-H2O]+ 529.062460 185.6
[M+HCOO]- 591.063401 200.7
[M+CH3COO]- 605.079051 235.8
[M+Na-2H]- 567.039866 201.3
[M]+ 546.06465142 189.8
[M]- 546.06574858 189.8
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.