CID 135464206

Thelephoric acid

Structural Information

Molecular Formula
C18H8O8
SMILES
C1=C2C(=CC(=C1O)O)OC3=C2C(=O)C4=C(C3=O)C5=CC(=C(C=C5O4)O)O
InChI
InChI=1S/C18H8O8/c19-7-1-5-11(3-9(7)21)25-17-13(5)15(23)18-14(16(17)24)6-2-8(20)10(22)4-12(6)26-18/h1-4,19-22H
InChIKey
PDICCECAPKBDBB-UHFFFAOYSA-N
Compound name
6,7,16,17-tetrahydroxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),3(11),4,6,8,14,16,18-octaene-2,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

26
Patents

352.0219 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.02918 174.3
[M+Na]+ 375.01112 189.1
[M+NH4]+ 370.05572 180.9
[M+K]+ 390.98506 189.0
[M-H]- 351.01462 177.6
[M+Na-2H]- 372.99657 174.1
[M]+ 352.02135 177.3
[M]- 352.02245 177.3
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