11,12-de(methylenedioxy)danuphylline (C23H26N2O6)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@]12CC[C@@]34CCCN([C@@H]3[C@@]1(CC(=O)C4)C5=CC=CC=C5N2C(=O)OC)C=O

InChI

InChI=1S/C23H26N2O6/c1-30-19(28)23-10-9-21-8-5-11-24(14-26)18(21)22(23,13-15(27)12-21)16-6-3-4-7-17(16)25(23)20(29)31-2/h3-4,6-7,14,18H,5,8-13H2,1-2H3/t18-,21+,22+,23+/m0/s1

InChIKey

OMANQXKGUWJXTD-JBJBFBLISA-N

Compound name

dimethyl (1R,9S,12R,17S)-16-formyl-19-oxo-8,16-diazapentacyclo[10.5.3.01,9.02,7.012,17]icosa-2,4,6-triene-8,9-dicarboxylate

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]+	427.186356	198.7
[M+Na]+	449.168298	204.0
[M-H]-	425.171804	202.1
[M+NH4]+	444.212903	215.8
[M+K]+	465.142238	200.7
[M+H-H2O]+	409.176340	188.8
[M+HCOO]-	471.177281	205.6
[M+CH3COO]-	485.192931	226.1
[M+Na-2H]-	447.153746	199.9
[M]+	426.17853142	198.1
[M]-	426.17962858	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.186356

198.7

[M+Na]+

449.168298

204.0

[M-H]-

425.171804

202.1

[M+NH4]+

444.212903

215.8

[M+K]+

465.142238

200.7

[M+H-H2O]+

409.176340

188.8

[M+HCOO]-

471.177281

205.6

[M+CH3COO]-

485.192931

226.1

[M+Na-2H]-

447.153746

199.9

[M]+

426.17853142

198.1

[M]-

426.17962858

198.1

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

11,12-de(methylenedioxy)danuphylline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe