CID 12778780

Trans-5,6-dihydro-5,6-dihydroxy-7,12-dimethylbenz[a]anthracene

Structural Information

Molecular Formula

C₂₀H₁₈O₂

SMILES

CC1=C2[C@@H]([C@H](C3=CC=CC=C3C2=C(C4=CC=CC=C14)C)O)O

InChI

InChI=1S/C20H18O2/c1-11-13-7-3-4-8-14(13)12(2)18-17(11)15-9-5-6-10-16(15)19(21)20(18)22/h3-10,19-22H,1-2H3/t19-,20-/m0/s1

InChIKey

SGVWCDYKBWRHKJ-PMACEKPBSA-N

Compound name

(5S,6S)-7,12-dimethyl-5,6-dihydrobenzo[a]anthracene-5,6-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 290.13068 Da
Monoisotopic Mass: 3.6
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]+	291.137956	166.6
[M+Na]+	313.119898	176.6
[M-H]-	289.123404	170.9
[M+NH4]+	308.164503	184.6
[M+K]+	329.093838	169.9
[M+H-H2O]+	273.127940	159.5
[M+HCOO]-	335.128881	182.4
[M+CH3COO]-	349.144531	177.9
[M+Na-2H]-	311.105346	172.0
[M]+	290.13013142	166.5
[M]-	290.13122858	166.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.