PubChemLite - 3-o-acetyl-4'-o-demethylpapaveroxine (C23H25NO8)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@H]([C@H]1C2=C(C3=C(C=C2CCN1C)OCO3)O)C4=C(C(=C(C=C4)OC)OC)C=O

InChI

InChI=1S/C23H25NO8/c1-12(26)32-22(14-5-6-16(28-3)21(29-4)15(14)10-25)19-18-13(7-8-24(19)2)9-17-23(20(18)27)31-11-30-17/h5-6,9-10,19,22,27H,7-8,11H2,1-4H3/t19-,22+/m1/s1

InChIKey

XKBBRFAPWMBHPG-KNQAVFIVSA-N

Compound name

[(S)-(2-formyl-3,4-dimethoxyphenyl)-[(5R)-4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl] acetate

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]+	444.16530	203.3
[M+Na]+	466.14724	209.8
[M-H]-	442.15074	210.6
[M+NH4]+	461.19184	211.5
[M+K]+	482.12118	210.2
[M+H-H2O]+	426.15528	195.3
[M+HCOO]-	488.15622	215.1
[M+CH3COO]-	502.17187	232.1
[M+Na-2H]-	464.13269	201.6
[M]+	443.15747	210.9
[M]-	443.15857	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.16530

203.3

[M+Na]+

466.14724

209.8

[M-H]-

442.15074

210.6

[M+NH4]+

461.19184

211.5

[M+K]+

482.12118

210.2

[M+H-H2O]+

426.15528

195.3

[M+HCOO]-

488.15622

215.1

[M+CH3COO]-

502.17187

232.1

[M+Na-2H]-

464.13269

201.6

[M]+

443.15747

210.9

[M]-

443.15857

210.9

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

3-o-acetyl-4'-o-demethylpapaveroxine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe