PubChemLite - Chembl90075 (C30H22O4S2)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC2=C1C(=C(C=C2C3=CC=CS3)C4=C(C5=C(C=CC=C5OC)C(=C4)C6=CC=CS6)O)O

InChI

InChI=1S/C30H22O4S2/c1-33-23-9-3-7-17-19(25-11-5-13-35-25)15-21(29(31)27(17)23)22-16-20(26-12-6-14-36-26)18-8-4-10-24(34-2)28(18)30(22)32/h3-16,31-32H,1-2H3

InChIKey

RPZBHQBUDQTEMV-UHFFFAOYSA-N

Compound name

2-(1-hydroxy-8-methoxy-4-thiophen-2-ylnaphthalen-2-yl)-8-methoxy-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]+	511.10323	221.3
[M+Na]+	533.08517	233.8
[M-H]-	509.08867	235.4
[M+NH4]+	528.12977	233.6
[M+K]+	549.05911	226.2
[M+H-H2O]+	493.09321	215.5
[M+HCOO]-	555.09415	234.8
[M+CH3COO]-	569.10980	231.2
[M+Na-2H]-	531.07062	219.7
[M]+	510.09540	231.8
[M]-	510.09650	231.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.10323

221.3

[M+Na]+

533.08517

233.8

[M-H]-

509.08867

235.4

[M+NH4]+

528.12977

233.6

[M+K]+

549.05911

226.2

[M+H-H2O]+

493.09321

215.5

[M+HCOO]-

555.09415

234.8

[M+CH3COO]-

569.10980

231.2

[M+Na-2H]-

531.07062

219.7

[M]+

510.09540

231.8

[M]-

510.09650

231.8

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

Chembl90075

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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