PubChemLite - (s)-1-hydroxy-n-methylcanadine (C21H24NO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H23NO5/c1-22-7-6-13-9-17-21(27-11-26-17)19(23)18(13)15(22)8-12-4-5-16(24-2)20(25-3)14(12)10-22/h4-5,9,15H,6-8,10-11H2,1-3H3/p+1/t15-,22?/m0/s1

InChIKey

FJOUYKHTSXWRMH-UEDXYCIISA-O

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-hexaen-3-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]+	371.17272	185.2
[M+Na]+	393.15466	193.4
[M-H]-	369.15816	191.0
[M+NH4]+	388.19926	200.6
[M+K]+	409.12860	185.3
[M+H-H2O]+	353.16270	179.5
[M+HCOO]-	415.16364	194.7
[M+CH3COO]-	429.17929	210.8
[M+Na-2H]-	391.14011	192.0
[M]+	370.16489	186.9
[M]-	370.16599	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.17272

185.2

[M+Na]+

393.15466

193.4

[M-H]-

369.15816

191.0

[M+NH4]+

388.19926

200.6

[M+K]+

409.12860

185.3

[M+H-H2O]+

353.16270

179.5

[M+HCOO]-

415.16364

194.7

[M+CH3COO]-

429.17929

210.8

[M+Na-2H]-

391.14011

192.0

[M]+

370.16489

186.9

[M]-

370.16599

186.9

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

(s)-1-hydroxy-n-methylcanadine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe