13851-14-4 (C22H30N2O2)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](CC4)N6CCCCC6

InChI

InChI=1S/C22H30N2O2/c1-23-12-9-22-15-6-7-16(24-10-3-2-4-11-24)21(22)26-20-18(25)8-5-14(19(20)22)13-17(15)23/h5,8,15-17,21,25H,2-4,6-7,9-13H2,1H3/t15-,16-,17+,21-,22-/m0/s1

InChIKey

WUSHRDOYHRKYSL-ZKYZHAQMSA-N

Compound name

(4R,4aR,7S,7aR,12bS)-3-methyl-7-piperidin-1-yl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-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]+	355.238016	185.4
[M+Na]+	377.219958	188.1
[M-H]-	353.223464	188.3
[M+NH4]+	372.264563	200.5
[M+K]+	393.193898	182.7
[M+H-H2O]+	337.228000	173.9
[M+HCOO]-	399.228941	187.8
[M+CH3COO]-	413.244591	191.6
[M+Na-2H]-	375.205406	184.6
[M]+	354.23019142	177.7
[M]-	354.23128858	177.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.238016

185.4

[M+Na]+

377.219958

188.1

[M-H]-

353.223464

188.3

[M+NH4]+

372.264563

200.5

[M+K]+

393.193898

182.7

[M+H-H2O]+

337.228000

173.9

[M+HCOO]-

399.228941

187.8

[M+CH3COO]-

413.244591

191.6

[M+Na-2H]-

375.205406

184.6

[M]+

354.23019142

177.7

[M]-

354.23128858

177.7

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

13851-14-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe