CID 46174040

Dtdp-alpha-d-forosamine(1-)

Structural Information

Molecular Formula
C18H31N3O12P2
SMILES
C[C@@H]1[C@H](CC[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)N(C)C
InChI
InChI=1S/C18H31N3O12P2/c1-10-8-21(18(24)19-17(10)23)15-7-13(22)14(31-15)9-29-34(25,26)33-35(27,28)32-16-6-5-12(20(3)4)11(2)30-16/h8,11-16,22H,5-7,9H2,1-4H3,(H,25,26)(H,27,28)(H,19,23,24)/t11-,12+,13+,14-,15-,16-/m1/s1
InChIKey
XZDZLDKUTVVABQ-HIFUNWJGSA-N
Compound name
[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-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

0
Patents

543.1383 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.14558 213.2
[M+Na]+ 566.12752 213.4
[M-H]- 542.13102 215.3
[M+NH4]+ 561.17212 212.2
[M+K]+ 582.10146 218.5
[M+H-H2O]+ 526.13556 200.7
[M+HCOO]- 588.13650 230.9
[M+CH3COO]- 602.15215 246.6
[M+Na-2H]- 564.11297 224.4
[M]+ 543.13775 212.8
[M]- 543.13885 212.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.