CID 156317

68162-13-0

Structural Information

Molecular Formula

C₂₀H₁₈O₂

SMILES

CC1=C2C=CC3=C(C2=C(C4=CC=CC=C14)C)C=C[C@@H]([C@H]3O)O

InChI

InChI=1S/C20H18O2/c1-11-13-5-3-4-6-14(13)12(2)19-15(11)7-8-17-16(19)9-10-18(21)20(17)22/h3-10,18,20-22H,1-2H3/t18-,20-/m0/s1

InChIKey

YZIIKMBFHLJAFT-ICSRJNTNSA-N

Compound name

(3S,4S)-7,12-dimethyl-3,4-dihydrobenzo[a]anthracene-3,4-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 11
References: 6
Patents: 290.13068 Da
Monoisotopic Mass: 3.7
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]+	291.13796	166.2
[M+Na]+	313.11990	177.2
[M-H]-	289.12340	171.0
[M+NH4]+	308.16450	184.4
[M+K]+	329.09384	170.4
[M+H-H2O]+	273.12794	159.1
[M+HCOO]-	335.12888	183.4
[M+CH3COO]-	349.14453	178.0
[M+Na-2H]-	311.10535	172.6
[M]+	290.13013	167.5
[M]-	290.13123	167.5

Literature stripe

literature stripe

Patent stripe

patents stripe