PubChemLite - Chembl366762 (C30H25NO6)

Structural Information

Molecular Formula

SMILES

C1C2=C(C=C3C=CC4=C(C3=C2C5=CC6=C(C=C5)OCO6)OCO4)C(=O)N1CCCOCC7=CC=CC=C7

InChI

InChI=1S/C30H25NO6/c32-30-22-13-20-8-10-25-29(37-18-35-25)28(20)27(21-7-9-24-26(14-21)36-17-34-24)23(22)15-31(30)11-4-12-33-16-19-5-2-1-3-6-19/h1-3,5-10,13-14H,4,11-12,15-18H2

InChIKey

FYUBPDSOOUATJE-UHFFFAOYSA-N

Compound name

10-(1,3-benzodioxol-5-yl)-8-(3-phenylmethoxypropyl)-9H-[1,3]benzodioxolo[7,6-f]isoindol-7-one

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]+	496.17546	210.9
[M+Na]+	518.15740	218.4
[M-H]-	494.16090	225.6
[M+NH4]+	513.20200	219.8
[M+K]+	534.13134	217.4
[M+H-H2O]+	478.16544	205.2
[M+HCOO]-	540.16638	223.5
[M+CH3COO]-	554.18203	220.1
[M+Na-2H]-	516.14285	208.1
[M]+	495.16763	218.2
[M]-	495.16873	218.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.17546

210.9

[M+Na]+

518.15740

218.4

[M-H]-

494.16090

225.6

[M+NH4]+

513.20200

219.8

[M+K]+

534.13134

217.4

[M+H-H2O]+

478.16544

205.2

[M+HCOO]-

540.16638

223.5

[M+CH3COO]-

554.18203

220.1

[M+Na-2H]-

516.14285

208.1

[M]+

495.16763

218.2

[M]-

495.16873

218.2

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

Chembl366762

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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