PubChemLite - Chembl92905 (C32H26O6S2)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C(=C1)OC)C(=C(C=C2C3=CC=CS3)C4=C(C5=C(C=C(C=C5OC)OC)C(=C4)C6=CC=CS6)O)O

InChI

InChI=1S/C32H26O6S2/c1-35-17-11-21-19(27-7-5-9-39-27)15-23(31(33)29(21)25(13-17)37-3)24-16-20(28-8-6-10-40-28)22-12-18(36-2)14-26(38-4)30(22)32(24)34/h5-16,33-34H,1-4H3

InChIKey

NYUOHGVPEPAUEC-UHFFFAOYSA-N

Compound name

2-(1-hydroxy-6,8-dimethoxy-4-thiophen-2-ylnaphthalen-2-yl)-6,8-dimethoxy-4-thiophen-2-ylnaphthalen-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]+	571.12435	236.0
[M+Na]+	593.10629	247.4
[M-H]-	569.10979	250.1
[M+NH4]+	588.15089	245.8
[M+K]+	609.08023	241.7
[M+H-H2O]+	553.11433	229.6
[M+HCOO]-	615.11527	248.7
[M+CH3COO]-	629.13092	244.9
[M+Na-2H]-	591.09174	233.2
[M]+	570.11652	250.3
[M]-	570.11762	250.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.12435

236.0

[M+Na]+

593.10629

247.4

[M-H]-

569.10979

250.1

[M+NH4]+

588.15089

245.8

[M+K]+

609.08023

241.7

[M+H-H2O]+

553.11433

229.6

[M+HCOO]-

615.11527

248.7

[M+CH3COO]-

629.13092

244.9

[M+Na-2H]-

591.09174

233.2

[M]+

570.11652

250.3

[M]-

570.11762

250.3

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

Chembl92905

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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