CID 440937

Arbutin 6-phosphate(2-)

Structural Information

Molecular Formula
C12H17O10P
SMILES
C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O
InChI
InChI=1S/C12H17O10P/c13-6-1-3-7(4-2-6)21-12-11(16)10(15)9(14)8(22-12)5-20-23(17,18)19/h1-4,8-16H,5H2,(H2,17,18,19)/t8-,9-,10+,11-,12-/m1/s1
InChIKey
FBHYCDOVYMVLEN-RMPHRYRLSA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

352.05594 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.06322 173.6
[M+Na]+ 375.04516 177.9
[M-H]- 351.04866 171.9
[M+NH4]+ 370.08976 181.3
[M+K]+ 391.01910 178.2
[M+H-H2O]+ 335.05320 164.7
[M+HCOO]- 397.05414 189.5
[M+CH3COO]- 411.06979 199.7
[M+Na-2H]- 373.03061 173.5
[M]+ 352.05539 173.6
[M]- 352.05649 173.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe