Conorfone (C23H29NO3)

Structural Information

Molecular Formula

SMILES

CC[C@H]1CC(=O)[C@H]2[C@@]34[C@@H]1[C@@H](CC5=C3C(=C(C=C5)OC)O2)N(CC4)CC6CC6

InChI

InChI=1S/C23H29NO3/c1-3-14-11-17(25)22-23-8-9-24(12-13-4-5-13)16(19(14)23)10-15-6-7-18(26-2)21(27-22)20(15)23/h6-7,13-14,16,19,22H,3-5,8-12H2,1-2H3/t14-,16+,19-,22-,23-/m0/s1

InChIKey

JMPUQJQXECRLKY-IKADHJCRSA-N

Compound name

(4R,4aR,5S,7aR,12bS)-3-(cyclopropylmethyl)-5-ethyl-9-methoxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-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]+	368.222026	189.3
[M+Na]+	390.203968	196.4
[M-H]-	366.207474	196.0
[M+NH4]+	385.248573	201.8
[M+K]+	406.177908	191.5
[M+H-H2O]+	350.212010	180.2
[M+HCOO]-	412.212951	196.6
[M+CH3COO]-	426.228601	197.4
[M+Na-2H]-	388.189416	189.4
[M]+	367.21420142	192.2
[M]-	367.21529858	192.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

368.222026

189.3

[M+Na]+

390.203968

196.4

[M-H]-

366.207474

196.0

[M+NH4]+

385.248573

201.8

[M+K]+

406.177908

191.5

[M+H-H2O]+

350.212010

180.2

[M+HCOO]-

412.212951

196.6

[M+CH3COO]-

426.228601

197.4

[M+Na-2H]-

388.189416

189.4

[M]+

367.21420142

192.2

[M]-

367.21529858

192.2

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

Conorfone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe