PubChemLite - (s)-n-methylcanadine (C21H24NO4)

Structural Information

Molecular Formula

SMILES

C[N+]12CCC3=CC4=C(C=C3[C@@H]1CC5=C(C2)C(=C(C=C5)OC)OC)OCO4

InChI

InChI=1S/C21H24NO4/c1-22-7-6-14-9-19-20(26-12-25-19)10-15(14)17(22)8-13-4-5-18(23-2)21(24-3)16(13)11-22/h4-5,9-10,17H,6-8,11-12H2,1-3H3/q+1/t17-,22?/m0/s1

InChIKey

IPABSWBNWMXCHM-LBOXEOMUSA-N

Compound name

(1S)-16,17-dimethoxy-13-methyl-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene

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]+	355.17781	182.1
[M+Na]+	377.15975	190.1
[M-H]-	353.16325	188.8
[M+NH4]+	372.20435	198.6
[M+K]+	393.13369	182.0
[M+H-H2O]+	337.16779	175.7
[M+HCOO]-	399.16873	193.0
[M+CH3COO]-	413.18438	192.1
[M+Na-2H]-	375.14520	189.3
[M]+	354.16998	183.5
[M]-	354.17108	183.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.17781

182.1

[M+Na]+

377.15975

190.1

[M-H]-

353.16325

188.8

[M+NH4]+

372.20435

198.6

[M+K]+

393.13369

182.0

[M+H-H2O]+

337.16779

175.7

[M+HCOO]-

399.16873

193.0

[M+CH3COO]-

413.18438

192.1

[M+Na-2H]-

375.14520

189.3

[M]+

354.16998

183.5

[M]-

354.17108

183.5

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

(s)-n-methylcanadine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe