3-o-acetylpapaveroxine (C24H27NO8)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H27NO8/c1-13(27)33-22(15-6-7-17(28-3)21(29-4)16(15)11-26)20-19-14(8-9-25(20)2)10-18-23(24(19)30-5)32-12-31-18/h6-7,10-11,20,22H,8-9,12H2,1-5H3/t20-,22+/m1/s1

InChIKey

JUUOWVIBIPDOSQ-IRLDBZIGSA-N

Compound name

[(S)-(2-formyl-3,4-dimethoxyphenyl)-[(5R)-4-methoxy-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]+	458.18096	207.7
[M+Na]+	480.16290	214.2
[M-H]-	456.16640	216.1
[M+NH4]+	475.20750	215.9
[M+K]+	496.13684	215.1
[M+H-H2O]+	440.17094	199.2
[M+HCOO]-	502.17188	220.6
[M+CH3COO]-	516.18753	237.0
[M+Na-2H]-	478.14835	205.8
[M]+	457.17313	217.2
[M]-	457.17423	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.18096

207.7

[M+Na]+

480.16290

214.2

[M-H]-

456.16640

216.1

[M+NH4]+

475.20750

215.9

[M+K]+

496.13684

215.1

[M+H-H2O]+

440.17094

199.2

[M+HCOO]-

502.17188

220.6

[M+CH3COO]-

516.18753

237.0

[M+Na-2H]-

478.14835

205.8

[M]+

457.17313

217.2

[M]-

457.17423

217.2

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

3-o-acetylpapaveroxine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe