CID 90473021

Cyclotrijuglone

Structural Information

Molecular Formula
C30H12O9
SMILES
C1=CC2=C(C(=C1)O)C(=O)C3=C4C(=C5C(=C3C2=O)C(=O)C6=C(C5=O)C=CC=C6O)C(=O)C7=C(C4=O)C=CC=C7O
InChI
InChI=1S/C30H12O9/c31-13-7-1-4-10-16(13)28(37)22-19(25(10)34)23-21(27(36)11-5-2-8-14(32)17(11)29(23)38)24-20(22)26(35)12-6-3-9-15(33)18(12)30(24)39/h1-9,31-33H
InChIKey
DNGCQXLPUZWYNB-UHFFFAOYSA-N
Compound name
1,7,13-trihydroxytrinaphthylene-5,6,11,12,17,18-hexone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

516.04816 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.05544 221.5
[M+Na]+ 539.03738 243.6
[M+NH4]+ 534.08198 227.9
[M+K]+ 555.01132 233.9
[M-H]- 515.04088 226.3
[M+Na-2H]- 537.02283 225.5
[M]+ 516.04761 226.5
[M]- 516.04871 226.5
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

patents stripe