CID 441110

Dtdp-alpha-d-desosamine(1-)

Structural Information

Molecular Formula
C18H31N3O13P2
SMILES
C[C@@H]1C[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
InChI
InChI=1S/C18H31N3O13P2/c1-9-7-21(18(25)19-16(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-17-15(23)11(20(3)4)5-10(2)31-17/h7,10-15,17,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/t10-,11+,12+,13-,14-,15-,17-/m1/s1
InChIKey
FFPCARSBUVGIOB-BKRCCOPCSA-N
Compound name
[(2R,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-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

5
References

44
Patents

559.13324 Da
Monoisotopic Mass

-5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.14052 215.2
[M+Na]+ 582.12246 217.8
[M+NH4]+ 577.16706 215.4
[M+K]+ 598.09640 218.7
[M-H]- 558.12596 208.5
[M+Na-2H]- 580.10791 222.4
[M]+ 559.13269 213.2
[M]- 559.13379 213.2
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

patents stripe