CID 10450302

4-o-demethylbarbatate

Structural Information

Molecular Formula
C18H18O7
SMILES
CC1=CC(=C(C(=C1C(=O)OC2=C(C(=C(C(=C2)C)C(=O)O)O)C)O)C)O
InChI
InChI=1S/C18H18O7/c1-7-5-11(19)9(3)15(20)14(7)18(24)25-12-6-8(2)13(17(22)23)16(21)10(12)4/h5-6,19-21H,1-4H3,(H,22,23)
InChIKey
COUKTHZXLGYKPK-UHFFFAOYSA-N
Compound name
4-(2,4-dihydroxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

346.10526 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.11254 175.2
[M+Na]+ 369.09448 184.4
[M-H]- 345.09798 178.4
[M+NH4]+ 364.13908 186.6
[M+K]+ 385.06842 181.8
[M+H-H2O]+ 329.10252 168.7
[M+HCOO]- 391.10346 191.6
[M+CH3COO]- 405.11911 209.9
[M+Na-2H]- 367.07993 171.8
[M]+ 346.10471 179.0
[M]- 346.10581 179.0
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

No patent data available for this compound.