CID 467784

Multiorthoquinone

Structural Information

Molecular Formula

C₂₀H₂₀O₃

SMILES

CC1=C2C=CC3=C(C2=CC(=C1C)OC)C(=O)C(=O)C(=C3)C(C)C

InChI

InChI=1S/C20H20O3/c1-10(2)15-8-13-6-7-14-11(3)12(4)17(23-5)9-16(14)18(13)20(22)19(15)21/h6-10H,1-5H3

InChIKey

YJIHLYMLQOIPEU-UHFFFAOYSA-N

Compound name

6-methoxy-7,8-dimethyl-2-propan-2-ylphenanthrene-3,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 308.14124 Da
Monoisotopic Mass: 4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	309.14852	169.9
[M+Na]+	331.13046	180.5
[M-H]-	307.13396	176.2
[M+NH4]+	326.17506	188.0
[M+K]+	347.10440	176.3
[M+H-H2O]+	291.13850	163.1
[M+HCOO]-	353.13944	188.6
[M+CH3COO]-	367.15509	213.8
[M+Na-2H]-	329.11591	171.7
[M]+	308.14069	174.7
[M]-	308.14179	174.7

Literature stripe

literature stripe

Patent stripe

patents stripe