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]+ 347.112536 175.2
[M+Na]+ 369.094478 184.4
[M-H]- 345.097984 178.4
[M+NH4]+ 364.139083 186.6
[M+K]+ 385.068418 181.8
[M+H-H2O]+ 329.102520 168.7
[M+HCOO]- 391.103461 191.6
[M+CH3COO]- 405.119111 209.9
[M+Na-2H]- 367.079926 171.8
[M]+ 346.10471142 179.0
[M]- 346.10580858 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

literature stripe

Patent stripe

patents stripe