PubChemLite - (7as)-12-hydroxy-11-methoxy-7,7-dimethyl-6,7,7a,8-tetrahydro-2h,5h-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-7-ium (C20H22NO4)

Structural Information

Molecular Formula

SMILES

C[N+]1(CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3)C

InChI

InChI=1S/C20H21NO4/c1-21(2)7-6-12-9-15-20(25-10-24-15)18-16(12)13(21)8-11-4-5-14(23-3)19(22)17(11)18/h4-5,9,13H,6-8,10H2,1-3H3/p+1/t13-/m0/s1

InChIKey

PQVMQKAGJGBKQC-ZDUSSCGKSA-O

Compound name

(12S)-17-methoxy-11,11-dimethyl-3,5-dioxa-11-azoniapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14(19),15,17-hexaen-18-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]+	341.16216	177.7
[M+Na]+	363.14410	186.6
[M-H]-	339.14760	183.1
[M+NH4]+	358.18870	194.8
[M+K]+	379.11804	178.0
[M+H-H2O]+	323.15214	172.2
[M+HCOO]-	385.15308	187.5
[M+CH3COO]-	399.16873	187.9
[M+Na-2H]-	361.12955	185.1
[M]+	340.15433	179.5
[M]-	340.15543	179.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.16216

177.7

[M+Na]+

363.14410

186.6

[M-H]-

339.14760

183.1

[M+NH4]+

358.18870

194.8

[M+K]+

379.11804

178.0

[M+H-H2O]+

323.15214

172.2

[M+HCOO]-

385.15308

187.5

[M+CH3COO]-

399.16873

187.9

[M+Na-2H]-

361.12955

185.1

[M]+

340.15433

179.5

[M]-

340.15543

179.5

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

(7as)-12-hydroxy-11-methoxy-7,7-dimethyl-6,7,7a,8-tetrahydro-2h,5h-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-7-ium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe