PubChemLite - Schembl2952065 (C37H32O8)

Structural Information

Molecular Formula

SMILES

C1OC2=C(O1)C=C(C=C2)C3=C4C(=CC(=C3COCC5=CC=CC=C5)C(=O)OCCCOCC6=CC=CC=C6)C=CC7=C4OCO7

InChI

InChI=1S/C37H32O8/c38-37(41-17-7-16-39-20-25-8-3-1-4-9-25)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)22-40-21-26-10-5-2-6-11-26/h1-6,8-15,18-19H,7,16-17,20-24H2

InChIKey

SFWXLNYHBMNCQH-UHFFFAOYSA-N

Compound name

3-phenylmethoxypropyl 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]+	605.21698	240.8
[M+Na]+	627.19892	244.3
[M-H]-	603.20242	257.3
[M+NH4]+	622.24352	242.5
[M+K]+	643.17286	245.1
[M+H-H2O]+	587.20696	231.4
[M+HCOO]-	649.20790	253.1
[M+CH3COO]-	663.22355	247.1
[M+Na-2H]-	625.18437	238.4
[M]+	604.20915	249.7
[M]-	604.21025	249.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.21698

240.8

[M+Na]+

627.19892

244.3

[M-H]-

603.20242

257.3

[M+NH4]+

622.24352

242.5

[M+K]+

643.17286

245.1

[M+H-H2O]+

587.20696

231.4

[M+HCOO]-

649.20790

253.1

[M+CH3COO]-

663.22355

247.1

[M+Na-2H]-

625.18437

238.4

[M]+

604.20915

249.7

[M]-

604.21025

249.7

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

Schembl2952065

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe