PubChemLite - Narcotine hemiacetal (C22H25NO7)

Structural Information

Molecular Formula

SMILES

CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(O4)O)C(=C(C=C5)OC)OC)OC)OCO3

InChI

InChI=1S/C22H25NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18,22,24H,7-8,10H2,1-4H3/t17-,18+,22?/m1/s1

InChIKey

TZNFGVJRQISOHK-HVHHGIHYSA-N

Compound name

(3S)-6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-1,3-dihydro-2-benzofuran-1-ol

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	196.4
[M+Na]+	438.15234	204.9
[M-H]-	414.15584	205.8
[M+NH4]+	433.19694	207.8
[M+K]+	454.12628	205.0
[M+H-H2O]+	398.16038	190.7
[M+HCOO]-	460.16132	208.0
[M+CH3COO]-	474.17697	206.5
[M+Na-2H]-	436.13779	195.4
[M]+	415.16257	204.0
[M]-	415.16367	204.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.17040

196.4

[M+Na]+

438.15234

204.9

[M-H]-

414.15584

205.8

[M+NH4]+

433.19694

207.8

[M+K]+

454.12628

205.0

[M+H-H2O]+

398.16038

190.7

[M+HCOO]-

460.16132

208.0

[M+CH3COO]-

474.17697

206.5

[M+Na-2H]-

436.13779

195.4

[M]+

415.16257

204.0

[M]-

415.16367

204.0

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

Narcotine hemiacetal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe