CID 86289139

Dtdp-beta-l-evernosamine(1-)

Structural Information

Molecular Formula
C18H31N3O13P2
SMILES
C[C@H]1[C@@H]([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)N)OC
InChI
InChI=1S/C18H31N3O13P2/c1-9-7-21(17(24)20-16(9)23)13-5-11(22)12(32-13)8-30-35(25,26)34-36(27,28)33-14-6-18(3,19)15(29-4)10(2)31-14/h7,10-15,22H,5-6,8,19H2,1-4H3,(H,25,26)(H,27,28)(H,20,23,24)/t10-,11-,12+,13+,14+,15-,18-/m0/s1
InChIKey
QEQCMOGEDCECSI-JGQKHYKVSA-N
Compound name
[(2R,4S,5R,6S)-4-amino-5-methoxy-4,6-dimethyloxan-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

1
References

0
Patents

559.13324 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 560.14052 209.5
[M+Na]+ 582.12246 213.2
[M-H]- 558.12596 205.9
[M+NH4]+ 577.16706 209.7
[M+K]+ 598.09640 207.4
[M+H-H2O]+ 542.13050 197.7
[M+HCOO]- 604.13144 212.3
[M+CH3COO]- 618.14709 247.4
[M+Na-2H]- 580.10791 218.9
[M]+ 559.13269 204.4
[M]- 559.13379 204.4
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.