CID 102515151

Dtdp-4-acetyl-alpha-d-ravidosamine

Structural Information

Molecular Formula
C20H33N3O15P2
SMILES
C[C@@H]1[C@@H]([C@@H]([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)N(C)C)OC(=O)C
InChI
InChI=1S/C20H33N3O15P2/c1-9-7-23(20(28)21-18(9)27)14-6-12(25)13(36-14)8-33-39(29,30)38-40(31,32)37-19-16(26)15(22(4)5)17(10(2)34-19)35-11(3)24/h7,10,12-17,19,25-26H,6,8H2,1-5H3,(H,29,30)(H,31,32)(H,21,27,28)/t10-,12+,13-,14-,15-,16-,17+,19-/m1/s1
InChIKey
ADNGTFRCJRMOCO-MDZHJPSKSA-N
Compound name
[(2R,3R,4R,5R,6R)-4-(dimethylamino)-5-hydroxy-6-[hydroxy-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxyphosphoryl]oxy-2-methyloxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

617.1387 Da
Monoisotopic Mass

-5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.14598 224.5
[M+Na]+ 640.12792 226.7
[M-H]- 616.13142 222.5
[M+NH4]+ 635.17252 224.7
[M+K]+ 656.10186 221.0
[M+H-H2O]+ 600.13596 212.4
[M+HCOO]- 662.13690 226.9
[M+CH3COO]- 676.15255 261.2
[M+Na-2H]- 638.11337 235.1
[M]+ 617.13815 222.2
[M]- 617.13925 222.2
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.