CID 44263832

4-o-phosphohygromycin b(1+)

Structural Information

Molecular Formula
C20H38N3O16P
SMILES
CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)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(CO)N)O)O)O)O)N
InChI
InChI=1S/C20H38N3O16P/c1-23-7-2-5(21)9(26)15(14(7)39-40(31,32)33)35-19-17-16(10(27)8(4-25)34-19)37-20(38-17)18(30)12(29)11(28)13(36-20)6(22)3-24/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
SYTZKXOAVUXHFS-DMVNDESQSA-N
Compound name
[(1R,2R,3S,4R,6S)-2-[(2R,3'R,3aS,4S,4'S,5'R,6R,6'R,7S,7aS)-6'-(1-amino-2-hydroxyethyl)-3',4',5',7-tetrahydroxy-6-(hydroxymethyl)spiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,2'-oxane]-4-yl]oxy-4-amino-3-hydroxy-6-(methylamino)cyclohexyl] 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 225.8
[M+Na]+ 630.18822 225.9
[M+NH4]+ 625.23282 225.7
[M+K]+ 646.16216 229.6
[M-H]- 606.19172 218.3
[M+Na-2H]- 628.17367 238.3
[M]+ 607.19845 223.6
[M]- 607.19955 223.6
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.