N-benzylnormetazocine (C21H25NO)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@H]2CC3=C([C@@]1(CCN2CC4=CC=CC=C4)C)C=C(C=C3)O

InChI

InChI=1S/C21H25NO/c1-15-20-12-17-8-9-18(23)13-19(17)21(15,2)10-11-22(20)14-16-6-4-3-5-7-16/h3-9,13,15,20,23H,10-12,14H2,1-2H3/t15-,20+,21+/m0/s1

InChIKey

RPMPAQXGZYLEST-IWMITWMQSA-N

Compound name

(1R,9R,13R)-10-benzyl-1,13-dimethyl-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]+	308.200876	176.3
[M+Na]+	330.182818	183.0
[M-H]-	306.186324	179.8
[M+NH4]+	325.227423	193.7
[M+K]+	346.156758	176.5
[M+H-H2O]+	290.190860	166.9
[M+HCOO]-	352.191801	188.9
[M+CH3COO]-	366.207451	185.6
[M+Na-2H]-	328.168266	181.0
[M]+	307.19305142	173.1
[M]-	307.19414858	173.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

308.200876

176.3

[M+Na]+

330.182818

183.0

[M-H]-

306.186324

179.8

[M+NH4]+

325.227423

193.7

[M+K]+

346.156758

176.5

[M+H-H2O]+

290.190860

166.9

[M+HCOO]-

352.191801

188.9

[M+CH3COO]-

366.207451

185.6

[M+Na-2H]-

328.168266

181.0

[M]+

307.19305142

173.1

[M]-

307.19414858

173.1

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

N-benzylnormetazocine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe