CID 371610

Divaricatic acid

Structural Information

Molecular Formula
C21H24O7
SMILES
CCCC1=C(C(=CC(=C1)OC)O)C(=O)OC2=CC(=C(C(=C2)O)C(=O)O)CCC
InChI
InChI=1S/C21H24O7/c1-4-6-12-9-15(11-16(22)18(12)20(24)25)28-21(26)19-13(7-5-2)8-14(27-3)10-17(19)23/h8-11,22-23H,4-7H2,1-3H3,(H,24,25)
InChIKey
FSRDIJIAQPSMMR-UHFFFAOYSA-N
Compound name
2-hydroxy-4-(2-hydroxy-4-methoxy-6-propylbenzoyl)oxy-6-propylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

22
Patents

388.1522 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.15948 189.5
[M+Na]+ 411.14142 196.1
[M-H]- 387.14492 192.7
[M+NH4]+ 406.18602 199.3
[M+K]+ 427.11536 193.3
[M+H-H2O]+ 371.14946 181.6
[M+HCOO]- 433.15040 206.5
[M+CH3COO]- 447.16605 217.8
[M+Na-2H]- 409.12687 186.3
[M]+ 388.15165 195.2
[M]- 388.15275 195.2
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