PubChemLite - 6-[hydroxy-[(5r)-4-methoxy-6-methyl-7,8-dihydro-5h-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-2,3-dimethoxybenzaldehyde (C22H25NO7)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC3=C(C(=C2[C@@H]1C(C4=C(C(=C(C=C4)OC)OC)C=O)O)OC)OCO3

InChI

InChI=1S/C22H25NO7/c1-23-8-7-12-9-16-21(30-11-29-16)22(28-4)17(12)18(23)19(25)13-5-6-15(26-2)20(27-3)14(13)10-24/h5-6,9-10,18-19,25H,7-8,11H2,1-4H3/t18-,19?/m1/s1

InChIKey

JKLOZTFGRPYWHQ-MRTLOADZSA-N

Compound name

6-[hydroxy-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-2,3-dimethoxybenzaldehyde

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]+	416.17040	197.9
[M+Na]+	438.15234	205.3
[M-H]-	414.15584	205.3
[M+NH4]+	433.19694	207.6
[M+K]+	454.12628	204.9
[M+H-H2O]+	398.16038	189.8
[M+HCOO]-	460.16132	210.8
[M+CH3COO]-	474.17697	227.0
[M+Na-2H]-	436.13779	197.4
[M]+	415.16257	205.1
[M]-	415.16367	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.17040

197.9

[M+Na]+

438.15234

205.3

[M-H]-

414.15584

205.3

[M+NH4]+

433.19694

207.6

[M+K]+

454.12628

204.9

[M+H-H2O]+

398.16038

189.8

[M+HCOO]-

460.16132

210.8

[M+CH3COO]-

474.17697

227.0

[M+Na-2H]-

436.13779

197.4

[M]+

415.16257

205.1

[M]-

415.16367

205.1

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

6-[hydroxy-[(5r)-4-methoxy-6-methyl-7,8-dihydro-5h-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]-2,3-dimethoxybenzaldehyde

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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