PubChemLite - Pentazocine (C19H27NO)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]2CC3=C([C@@]1(CCN2CC=C(C)C)C)C=C(C=C3)O

InChI

InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1

InChIKey

VOKSWYLNZZRQPF-GDIGMMSISA-N

Compound name

(1R,9R,13R)-1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-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]+	286.21654	172.2
[M+Na]+	308.19848	184.4
[M+NH4]+	303.24308	182.6
[M+K]+	324.17242	174.3
[M-H]-	284.20198	173.9
[M+Na-2H]-	306.18393	175.2
[M]+	285.20871	174.6
[M]-	285.20981	174.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

286.21654

172.2

[M+Na]+

308.19848

184.4

[M+NH4]+

303.24308

182.6

[M+K]+

324.17242

174.3

[M-H]-

284.20198

173.9

[M+Na-2H]-

306.18393

175.2

[M]+

285.20871

174.6

[M]-

285.20981

174.6

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

Pentazocine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe