CID 25195382

7''-o-phosphohygromycin b(1+)

Structural Information

Molecular Formula
C20H38N3O16P
SMILES
CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)O[C@@]4(O3)[C@@H]([C@H]([C@H]([C@H](O4)C(COP(=O)(O)O)N)O)O)O)O)N
InChI
InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(25)15(10(7)26)36-19-17-16(11(27)8(3-24)35-19)38-20(39-17)18(30)13(29)12(28)14(37-20)6(22)4-34-40(31,32)33/h5-19,23-30H,2-4,21-22H2,1H3,(H2,31,32,33)/t5-,6?,7+,8-,9+,10-,11+,12-,13+,14-,15-,16+,17+,18-,19+,20-/m1/s1
InChIKey
DDJWTKQJOKVHBW-NZSRVPFOSA-N
Compound name
[2-[(2R,2'R,3'R,3aS,4S,4'S,5'R,6R,7S,7aS)-4-[(1R,2S,3R,5S,6R)-3-amino-2,6-dihydroxy-5-(methylamino)cyclohexyl]oxy-3',4',5',7-tetrahydroxy-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,6'-oxane]-2'-yl]-2-aminoethyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

607.199 Da
Monoisotopic Mass

-9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.20628 231.8
[M+Na]+ 630.18822 229.8
[M-H]- 606.19172 226.8
[M+NH4]+ 625.23282 231.5
[M+K]+ 646.16216 238.8
[M+H-H2O]+ 590.19626 227.0
[M+HCOO]- 652.19720 233.4
[M+CH3COO]- 666.21285 237.5
[M+Na-2H]- 628.17367 256.1
[M]+ 607.19845 229.9
[M]- 607.19955 229.9
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.