CID 118796935

Validamine 7-phosphate(1-)

Structural Information

Molecular Formula
C7H16NO7P
SMILES
C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N)O)O)O)COP(=O)(O)O
InChI
InChI=1S/C7H16NO7P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h3-7,9-11H,1-2,8H2,(H2,12,13,14)/t3-,4+,5-,6+,7+/m1/s1
InChIKey
WTRFKFAOQHUCRP-UOYQFSTFSA-N
Compound name
[(1R,2R,3S,4S,5S)-5-amino-2,3,4-trihydroxycyclohexyl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

257.06644 Da
Monoisotopic Mass

-6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.07372 153.2
[M+Na]+ 280.05566 157.3
[M+NH4]+ 275.10026 155.8
[M+K]+ 296.02960 158.4
[M-H]- 256.05916 148.7
[M+Na-2H]- 278.04111 150.6
[M]+ 257.06589 151.5
[M]- 257.06699 151.5
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

patents stripe