CID 253775

Hamamelitannin

Structural Information

Molecular Formula
C20H20O14
SMILES
C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(O2)O)(COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O
InChI
InChI=1S/C20H20O14/c21-9-1-7(2-10(22)14(9)25)17(28)32-5-13-16(27)20(31,19(30)34-13)6-33-18(29)8-3-11(23)15(26)12(24)4-8/h1-4,13,16,19,21-27,30-31H,5-6H2
InChIKey
FEPAFOYQTIEEIS-UHFFFAOYSA-N
Compound name
[3,4,5-trihydroxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

27
References

593
Patents

484.0853 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.09258 203.7
[M+Na]+ 507.07452 208.4
[M-H]- 483.07802 202.1
[M+NH4]+ 502.11912 205.6
[M+K]+ 523.04846 205.0
[M+H-H2O]+ 467.08256 193.5
[M+HCOO]- 529.08350 208.1
[M+CH3COO]- 543.09915 223.7
[M+Na-2H]- 505.05997 221.9
[M]+ 484.08475 211.3
[M]- 484.08585 211.3
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