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 203.1
[M+Na]+ 569.05442 205.8
[M+NH4]+ 564.09902 203.2
[M+K]+ 585.02836 207.3
[M-H]- 545.05792 196.2
[M+Na-2H]- 567.03987 206.9
[M]+ 546.06465 200.9
[M]- 546.06575 200.9
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.