PubChemLite - Chembl330736 (C32H26O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C(=C1)OC)C(=C(C=C2C3=CC=CS3)C4=C(C5=C(C=C(C=C5OC)C)C(=C4)C6=CC=CS6)O)O

InChI

InChI=1S/C32H26O4S2/c1-17-11-21-19(27-7-5-9-37-27)15-23(31(33)29(21)25(13-17)35-3)24-16-20(28-8-6-10-38-28)22-12-18(2)14-26(36-4)30(22)32(24)34/h5-16,33-34H,1-4H3

InChIKey

MQHSQOGIYIKCME-UHFFFAOYSA-N

Compound name

2-(1-hydroxy-8-methoxy-6-methyl-4-thiophen-2-ylnaphthalen-2-yl)-8-methoxy-6-methyl-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]+	539.13454	230.3
[M+Na]+	561.11648	243.0
[M-H]-	537.11998	244.6
[M+NH4]+	556.16108	241.9
[M+K]+	577.09042	235.3
[M+H-H2O]+	521.12452	224.3
[M+HCOO]-	583.12546	242.8
[M+CH3COO]-	597.14111	239.8
[M+Na-2H]-	559.10193	226.5
[M]+	538.12671	242.2
[M]-	538.12781	242.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.13454

230.3

[M+Na]+

561.11648

243.0

[M-H]-

537.11998

244.6

[M+NH4]+

556.16108

241.9

[M+K]+

577.09042

235.3

[M+H-H2O]+

521.12452

224.3

[M+HCOO]-

583.12546

242.8

[M+CH3COO]-

597.14111

239.8

[M+Na-2H]-

559.10193

226.5

[M]+

538.12671

242.2

[M]-

538.12781

242.2

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

Chembl330736

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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