PubChemLite - Siqhlrywrniypc-uhfffaoysa-n (C37H33NO7)

Structural Information

Molecular Formula

SMILES

C1OC2=C(O1)C=C(C=C2)C3=C4C(=CC(=C3COCC5=CC=CC=C5)C(=O)NCCCOCC6=CC=CC=C6)C=CC7=C4OCO7

InChI

InChI=1S/C37H33NO7/c39-37(38-16-7-17-40-20-25-8-3-1-4-9-25)29-18-27-13-15-32-36(45-24-43-32)35(27)34(28-12-14-31-33(19-28)44-23-42-31)30(29)22-41-21-26-10-5-2-6-11-26/h1-6,8-15,18-19H,7,16-17,20-24H2,(H,38,39)

InChIKey

SIQHLRYWRNIYPC-UHFFFAOYSA-N

Compound name

9-(1,3-benzodioxol-5-yl)-8-(phenylmethoxymethyl)-N-(3-phenylmethoxypropyl)benzo[g][1,3]benzodioxole-7-carboxamide

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]+	604.23298	240.5
[M+Na]+	626.21492	243.4
[M-H]-	602.21842	256.7
[M+NH4]+	621.25952	242.0
[M+K]+	642.18886	243.4
[M+H-H2O]+	586.22296	230.9
[M+HCOO]-	648.22390	253.7
[M+CH3COO]-	662.23955	246.5
[M+Na-2H]-	624.20037	238.9
[M]+	603.22515	247.7
[M]-	603.22625	247.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

604.23298

240.5

[M+Na]+

626.21492

243.4

[M-H]-

602.21842

256.7

[M+NH4]+

621.25952

242.0

[M+K]+

642.18886

243.4

[M+H-H2O]+

586.22296

230.9

[M+HCOO]-

648.22390

253.7

[M+CH3COO]-

662.23955

246.5

[M+Na-2H]-

624.20037

238.9

[M]+

603.22515

247.7

[M]-

603.22625

247.7

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

Siqhlrywrniypc-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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