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]+ 547.07248 197.5
[M+Na]+ 569.05442 200.7
[M-H]- 545.05792 195.7
[M+NH4]+ 564.09902 197.9
[M+K]+ 585.02836 198.6
[M+H-H2O]+ 529.06246 185.6
[M+HCOO]- 591.06340 200.7
[M+CH3COO]- 605.07905 235.8
[M+Na-2H]- 567.03987 201.3
[M]+ 546.06465 189.8
[M]- 546.06575 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.