Morphinan-3-ol, 17-methyl-, nicotinate (ester), tartrate, (-)- (C23H26N2O2)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)OC(=O)C5=CN=CC=C5

InChI

InChI=1S/C23H26N2O2/c1-25-12-10-23-9-3-2-6-19(23)21(25)13-16-7-8-18(14-20(16)23)27-22(26)17-5-4-11-24-15-17/h4-5,7-8,11,14-15,19,21H,2-3,6,9-10,12-13H2,1H3/t19-,21+,23+/m0/s1

InChIKey

GZJXOSSXSRSWTL-XKCSPQBFSA-N

Compound name

[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate

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]+	363.206706	189.8
[M+Na]+	385.188648	193.3
[M-H]-	361.192154	194.1
[M+NH4]+	380.233253	202.8
[M+K]+	401.162588	187.4
[M+H-H2O]+	345.196690	176.7
[M+HCOO]-	407.197631	198.5
[M+CH3COO]-	421.213281	196.6
[M+Na-2H]-	383.174096	192.6
[M]+	362.19888142	183.7
[M]-	362.19997858	183.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.206706

189.8

[M+Na]+

385.188648

193.3

[M-H]-

361.192154

194.1

[M+NH4]+

380.233253

202.8

[M+K]+

401.162588

187.4

[M+H-H2O]+

345.196690

176.7

[M+HCOO]-

407.197631

198.5

[M+CH3COO]-

421.213281

196.6

[M+Na-2H]-

383.174096

192.6

[M]+

362.19888142

183.7

[M]-

362.19997858

183.7

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

Morphinan-3-ol, 17-methyl-, nicotinate (ester), tartrate, (-)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe