CID 5469309

Isophysodic acid

Structural Information

Molecular Formula
C26H30O8
SMILES
CCCCCC1=CC2=CC(=CC(=C2C(=O)O1)OC3=C(C=C(C(=C3CCCCC)C(=O)O)O)O)O
InChI
InChI=1S/C26H30O8/c1-3-5-7-9-17-12-15-11-16(27)13-21(22(15)26(32)33-17)34-24-18(10-8-6-4-2)23(25(30)31)19(28)14-20(24)29/h11-14,27-29H,3-10H2,1-2H3,(H,30,31)
InChIKey
BRRNOCJIAXDCCX-UHFFFAOYSA-N
Compound name
4,6-dihydroxy-3-(6-hydroxy-1-oxo-3-pentylisochromen-8-yl)oxy-2-pentylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

14
Patents

470.19406 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.20134 213.8
[M+Na]+ 493.18328 220.4
[M-H]- 469.18678 217.2
[M+NH4]+ 488.22788 219.2
[M+K]+ 509.15722 217.2
[M+H-H2O]+ 453.19132 204.5
[M+HCOO]- 515.19226 227.0
[M+CH3COO]- 529.20791 233.9
[M+Na-2H]- 491.16873 211.4
[M]+ 470.19351 221.6
[M]- 470.19461 221.6
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