CID 71254840

3-methyl-epicatechin

Structural Information

Molecular Formula
C16H16O6
SMILES
C[C@]1(CC2=C(C=C(C=C2O[C@@H]1C3=CC(=C(C=C3)O)O)O)O)O
InChI
InChI=1S/C16H16O6/c1-16(21)7-10-12(19)5-9(17)6-14(10)22-15(16)8-2-3-11(18)13(20)4-8/h2-6,15,17-21H,7H2,1H3/t15-,16-/m1/s1
InChIKey
BBDWMQGDVLQOSW-HZPDHXFCSA-N
Compound name
(2R,3R)-2-(3,4-dihydroxyphenyl)-3-methyl-2,4-dihydrochromene-3,5,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

304.0947 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.10198 167.7
[M+Na]+ 327.08392 176.6
[M-H]- 303.08742 170.6
[M+NH4]+ 322.12852 181.6
[M+K]+ 343.05786 173.4
[M+H-H2O]+ 287.09196 161.7
[M+HCOO]- 349.09290 180.7
[M+CH3COO]- 363.10855 195.3
[M+Na-2H]- 325.06937 171.9
[M]+ 304.09415 166.8
[M]- 304.09525 166.8
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