CID 94870

Diffractaic acid

Structural Information

Molecular Formula
C20H22O7
SMILES
CC1=CC(=C(C(=C1C(=O)O)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C)OC
InChI
InChI=1S/C20H22O7/c1-9-8-14(11(3)17(21)15(9)19(22)23)27-20(24)16-10(2)7-13(25-5)12(4)18(16)26-6/h7-8,21H,1-6H3,(H,22,23)
InChIKey
MIJKZXWOOXIEEU-UHFFFAOYSA-N
Compound name
4-(2,4-dimethoxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

28
References

52
Patents

374.13657 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.143846 182.4
[M+Na]+ 397.125788 191.7
[M-H]- 373.129294 188.1
[M+NH4]+ 392.170393 194.2
[M+K]+ 413.099728 190.2
[M+H-H2O]+ 357.133830 175.1
[M+HCOO]- 419.134771 201.3
[M+CH3COO]- 433.150421 219.9
[M+Na-2H]- 395.111236 179.1
[M]+ 374.13602142 190.6
[M]- 374.13711858 190.6
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