Tonazocina (C23H35NO2)

Structural Information

Molecular Formula

SMILES

CCCCCC(=O)CC[C@@]1([C@H]2CC3=C([C@@]1(CCN2C)C)C=C(C=C3)O)C

InChI

InChI=1S/C23H35NO2/c1-5-6-7-8-18(25)11-12-23(3)21-15-17-9-10-19(26)16-20(17)22(23,2)13-14-24(21)4/h9-10,16,21,26H,5-8,11-15H2,1-4H3/t21-,22+,23-/m1/s1

InChIKey

UDNUCVYCLQJJBY-XPWALMASSA-N

Compound name

1-[(1S,9R,13S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]octan-3-one

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]+	358.274056	191.8
[M+Na]+	380.255998	197.1
[M-H]-	356.259504	191.4
[M+NH4]+	375.300603	209.5
[M+K]+	396.229938	191.7
[M+H-H2O]+	340.264040	184.2
[M+HCOO]-	402.264981	201.5
[M+CH3COO]-	416.280631	219.0
[M+Na-2H]-	378.241446	193.4
[M]+	357.26623142	192.4
[M]-	357.26732858	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.274056

191.8

[M+Na]+

380.255998

197.1

[M-H]-

356.259504

191.4

[M+NH4]+

375.300603

209.5

[M+K]+

396.229938

191.7

[M+H-H2O]+

340.264040

184.2

[M+HCOO]-

402.264981

201.5

[M+CH3COO]-

416.280631

219.0

[M+Na-2H]-

378.241446

193.4

[M]+

357.26623142

192.4

[M]-

357.26732858

192.4

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

Tonazocina

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe