CID 238794

Picrolichenic acid

Structural Information

Molecular Formula
C25H30O7
SMILES
CCCCCC1=CC(=O)C=C(C12C3=C(C=C(C(=C3CCCCC)C(=O)O)O)OC2=O)OC
InChI
InChI=1S/C25H30O7/c1-4-6-8-10-15-12-16(26)13-20(31-3)25(15)22-17(11-9-7-5-2)21(23(28)29)18(27)14-19(22)32-24(25)30/h12-14,27H,4-11H2,1-3H3,(H,28,29)
InChIKey
LOGCRVAWKCZXQM-UHFFFAOYSA-N
Compound name
6-hydroxy-1'-methoxy-2,3'-dioxo-4,5'-dipentylspiro[1-benzofuran-3,6'-cyclohexa-1,4-diene]-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.19916 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.20644 204.7
[M+Na]+ 465.18838 212.2
[M-H]- 441.19188 209.4
[M+NH4]+ 460.23298 217.1
[M+K]+ 481.16232 208.8
[M+H-H2O]+ 425.19642 198.6
[M+HCOO]- 487.19736 219.4
[M+CH3COO]- 501.21301 230.6
[M+Na-2H]- 463.17383 202.6
[M]+ 442.19861 212.5
[M]- 442.19971 212.5
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

No patent data available for this compound.