63903-76-4 (C23H27NO2)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]2CC3=C([C@@]1(CCN2CCC(=O)C4=CC=CC=C4)C)C=C(C=C3)O

InChI

InChI=1S/C23H27NO2/c1-16-21-14-18-8-9-19(25)15-20(18)23(16,2)11-13-24(21)12-10-22(26)17-6-4-3-5-7-17/h3-9,15-16,21,25H,10-14H2,1-2H3/t16-,21-,23+/m0/s1

InChIKey

CGZUGJGJUVSIIS-JFJYTDJESA-N

Compound name

3-[(1R,9S,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-1-phenylpropan-1-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]+	350.211476	187.3
[M+Na]+	372.193418	192.7
[M-H]-	348.196924	190.3
[M+NH4]+	367.238023	202.5
[M+K]+	388.167358	186.5
[M+H-H2O]+	332.201460	177.7
[M+HCOO]-	394.202401	198.4
[M+CH3COO]-	408.218051	195.4
[M+Na-2H]-	370.178866	189.9
[M]+	349.20365142	184.8
[M]-	349.20474858	184.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

350.211476

187.3

[M+Na]+

372.193418

192.7

[M-H]-

348.196924

190.3

[M+NH4]+

367.238023

202.5

[M+K]+

388.167358

186.5

[M+H-H2O]+

332.201460

177.7

[M+HCOO]-

394.202401

198.4

[M+CH3COO]-

408.218051

195.4

[M+Na-2H]-

370.178866

189.9

[M]+

349.20365142

184.8

[M]-

349.20474858

184.8

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

63903-76-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe