PubChemLite - Chembl90965 (C36H30O6)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C(=C1)OC)C(=C(C=C2C3=CC=CC=C3)C4=C(C5=C(C=C(C=C5OC)OC)C(=C4)C6=CC=CC=C6)O)O

InChI

InChI=1S/C36H30O6/c1-39-23-15-27-25(21-11-7-5-8-12-21)19-29(35(37)33(27)31(17-23)41-3)30-20-26(22-13-9-6-10-14-22)28-16-24(40-2)18-32(42-4)34(28)36(30)38/h5-20,37-38H,1-4H3

InChIKey

PACXTSXSDCGLQG-UHFFFAOYSA-N

Compound name

2-(1-hydroxy-6,8-dimethoxy-4-phenylnaphthalen-2-yl)-6,8-dimethoxy-4-phenylnaphthalen-1-ol

Related CIDs

2D Structure

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]+	559.21148	243.6
[M+Na]+	581.19342	251.6
[M-H]-	557.19692	255.8
[M+NH4]+	576.23802	247.6
[M+K]+	597.16736	246.4
[M+H-H2O]+	541.20146	228.8
[M+HCOO]-	603.20240	259.4
[M+CH3COO]-	617.21805	250.1
[M+Na-2H]-	579.17887	242.9
[M]+	558.20365	250.4
[M]-	558.20475	250.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.21148

243.6

[M+Na]+

581.19342

251.6

[M-H]-

557.19692

255.8

[M+NH4]+

576.23802

247.6

[M+K]+

597.16736

246.4

[M+H-H2O]+

541.20146

228.8

[M+HCOO]-

603.20240

259.4

[M+CH3COO]-

617.21805

250.1

[M+Na-2H]-

579.17887

242.9

[M]+

558.20365

250.4

[M]-

558.20475

250.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl90965

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe