CID 3648225

Vanilloside

Structural Information

Molecular Formula
C14H18O8
SMILES
COC1=C(C=CC(=C1)C=O)OC2C(C(C(C(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
InChIKey
LPRNQMUKVDHCFX-UHFFFAOYSA-N
Compound name
3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

17
References

435
Patents

314.10016 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.10744 168.7
[M+Na]+ 337.08938 178.3
[M+NH4]+ 332.13398 172.6
[M+K]+ 353.06332 176.2
[M-H]- 313.09288 169.4
[M+Na-2H]- 335.07483 169.7
[M]+ 314.09961 169.8
[M]- 314.10071 169.8
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