PubChemLite - Chembl175658 (C34H26O7)

Structural Information

Molecular Formula

SMILES

C1OC2=C(O1)C=C(C=C2)C3=C4C(=CC(=C3COCC5=CC=CC=C5)C(=O)OCC6=CC=CC=C6)C=CC7=C4OCO7

InChI

InChI=1S/C34H26O7/c35-34(37-18-23-9-5-2-6-10-23)26-15-24-12-14-29-33(41-21-39-29)32(24)31(25-11-13-28-30(16-25)40-20-38-28)27(26)19-36-17-22-7-3-1-4-8-22/h1-16H,17-21H2

InChIKey

OQUJZDCRHINFQI-UHFFFAOYSA-N

Compound name

benzyl 9-(1,3-benzodioxol-5-yl)-8-(phenylmethoxymethyl)benzo[g][1,3]benzodioxole-7-carboxylate

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]+	547.17513	226.4
[M+Na]+	569.15707	231.9
[M-H]-	545.16057	243.6
[M+NH4]+	564.20167	230.8
[M+K]+	585.13101	232.2
[M+H-H2O]+	529.16511	217.8
[M+HCOO]-	591.16605	239.9
[M+CH3COO]-	605.18170	234.4
[M+Na-2H]-	567.14252	225.2
[M]+	546.16730	233.5
[M]-	546.16840	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.17513

226.4

[M+Na]+

569.15707

231.9

[M-H]-

545.16057

243.6

[M+NH4]+

564.20167

230.8

[M+K]+

585.13101

232.2

[M+H-H2O]+

529.16511

217.8

[M+HCOO]-

591.16605

239.9

[M+CH3COO]-

605.18170

234.4

[M+Na-2H]-

567.14252

225.2

[M]+

546.16730

233.5

[M]-

546.16840

233.5

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

Chembl175658

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe