PubChemLite - Dimethoxy-bis[(3,4,5-trimethoxyphenyl)methyl][?] (C33H37N2O8)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)OC)CN2C=CC3=CC(=C(C4=[N+](C=CC2=C34)CC5=CC(=C(C(=C5)OC)OC)OC)OC)OC

InChI

InChI=1S/C33H37N2O8/c1-36-24-13-20(14-25(37-2)31(24)41-6)18-34-11-9-22-17-28(40-5)33(43-8)30-29(22)23(34)10-12-35(30)19-21-15-26(38-3)32(42-7)27(16-21)39-4/h9-17H,18-19H2,1-8H3/q+1

InChIKey

LIDOUPQDWQYTLH-UHFFFAOYSA-N

Compound name

11,12-dimethoxy-2,6-bis[(3,4,5-trimethoxyphenyl)methyl]-6-aza-2-azoniatricyclo[7.3.1.05,13]trideca-1,3,5(13),7,9,11-hexaene

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]+	590.26228	257.3
[M+Na]+	612.24422	263.6
[M-H]-	588.24772	265.5
[M+NH4]+	607.28882	259.0
[M+K]+	628.21816	256.1
[M+H-H2O]+	572.25226	244.1
[M+HCOO]-	634.25320	270.3
[M+CH3COO]-	648.26885	258.9
[M+Na-2H]-	610.22967	257.8
[M]+	589.25445	271.2
[M]-	589.25555	271.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

590.26228

257.3

[M+Na]+

612.24422

263.6

[M-H]-

588.24772

265.5

[M+NH4]+

607.28882

259.0

[M+K]+

628.21816

256.1

[M+H-H2O]+

572.25226

244.1

[M+HCOO]-

634.25320

270.3

[M+CH3COO]-

648.26885

258.9

[M+Na-2H]-

610.22967

257.8

[M]+

589.25445

271.2

[M]-

589.25555

271.2

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

Dimethoxy-bis[(3,4,5-trimethoxyphenyl)methyl][?]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe