CID 6452133

Glucovanillin

Structural Information

Molecular Formula
C14H18O8
SMILES
COC1=C(C=CC(=C1)C=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C14H18O8/c1-20-9-4-7(5-15)2-3-8(9)21-14-13(19)12(18)11(17)10(6-16)22-14/h2-5,10-14,16-19H,6H2,1H3/t10-,11-,12+,13-,14-/m1/s1
InChIKey
LPRNQMUKVDHCFX-RKQHYHRCSA-N
Compound name
3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

17
References

410
Patents

314.10016 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.107436 167.0
[M+Na]+ 337.089378 173.5
[M-H]- 313.092884 169.5
[M+NH4]+ 332.133983 177.8
[M+K]+ 353.063318 172.6
[M+H-H2O]+ 297.097420 160.1
[M+HCOO]- 359.098361 181.6
[M+CH3COO]- 373.114011 198.3
[M+Na-2H]- 335.074826 167.7
[M]+ 314.09961142 168.6
[M]- 314.10070858 168.6
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