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 154.0
[M+Na]+ 280.05566 158.9
[M-H]- 256.05916 149.2
[M+NH4]+ 275.10026 167.5
[M+K]+ 296.02960 157.5
[M+H-H2O]+ 240.06370 147.1
[M+HCOO]- 302.06464 172.4
[M+CH3COO]- 316.08029 186.4
[M+Na-2H]- 278.04111 152.5
[M]+ 257.06589 149.5
[M]- 257.06699 149.5
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