CID 11088610

4877-80-9

Structural Information

Molecular Formula
C18H12O6
SMILES
C1=C2C3=CC(=C(C=C3C4=CC(=C(C=C4C2=CC(=C1O)O)O)O)O)O
InChI
InChI=1S/C18H12O6/c19-13-1-7-8(2-14(13)20)10-4-17(23)18(24)6-12(10)11-5-16(22)15(21)3-9(7)11/h1-6,19-24H
InChIKey
QMLILIIMKSKLES-UHFFFAOYSA-N
Compound name
triphenylene-2,3,6,7,10,11-hexol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

645
Patents

324.0634 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.07068 169.5
[M+Na]+ 347.05262 181.3
[M-H]- 323.05612 170.3
[M+NH4]+ 342.09722 183.6
[M+K]+ 363.02656 175.6
[M+H-H2O]+ 307.06066 163.4
[M+HCOO]- 369.06160 183.1
[M+CH3COO]- 383.07725 180.0
[M+Na-2H]- 345.03807 175.5
[M]+ 324.06285 171.6
[M]- 324.06395 171.6
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