CID 65751

Physodic acid

Structural Information

Molecular Formula
C26H30O8
SMILES
CCCCCC1=C(C(=CC2=C1OC3=CC(=CC(=C3C(=O)O2)CC(=O)CCCCC)O)O)C(=O)O
InChI
InChI=1S/C26H30O8/c1-3-5-7-9-16(27)11-15-12-17(28)13-20-22(15)26(32)34-21-14-19(29)23(25(30)31)18(24(21)33-20)10-8-6-4-2/h12-14,28-29H,3-11H2,1-2H3,(H,30,31)
InChIKey
KVTYWHGIZSCFLG-UHFFFAOYSA-N
Compound name
3,9-dihydroxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

32
References

22
Patents

470.19406 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.201336 210.6
[M+Na]+ 493.183278 215.0
[M-H]- 469.186784 214.5
[M+NH4]+ 488.227883 216.2
[M+K]+ 509.157218 218.9
[M+H-H2O]+ 453.191320 204.4
[M+HCOO]- 515.192261 220.9
[M+CH3COO]- 529.207911 235.7
[M+Na-2H]- 491.168726 209.0
[M]+ 470.19351142 215.9
[M]- 470.19460858 215.9
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