63729-83-9 (C23H30N2O2)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4C=CC([C@H]2[C@H]1CC5=C3C(=C(C=C5)OC)O4)N6CCCCC6

InChI

InChI=1S/C23H30N2O2/c1-24-13-10-23-19-9-7-16(25-11-4-3-5-12-25)21(23)17(24)14-15-6-8-18(26-2)22(27-19)20(15)23/h6-9,16-17,19,21H,3-5,10-14H2,1-2H3/t16?,17-,19+,21+,23-/m1/s1

InChIKey

ZKSCSTYPLPGXMZ-LDOBVUIVSA-N

Compound name

(4R,4aR,7aS,12bS)-9-methoxy-3-methyl-5-piperidin-1-yl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline

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]+	367.238016	188.7
[M+Na]+	389.219958	192.3
[M-H]-	365.223464	193.2
[M+NH4]+	384.264563	204.0
[M+K]+	405.193898	187.3
[M+H-H2O]+	349.228000	176.5
[M+HCOO]-	411.228941	193.6
[M+CH3COO]-	425.244591	195.7
[M+Na-2H]-	387.205406	188.6
[M]+	366.23019142	184.3
[M]-	366.23128858	184.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.238016

188.7

[M+Na]+

389.219958

192.3

[M-H]-

365.223464

193.2

[M+NH4]+

384.264563

204.0

[M+K]+

405.193898

187.3

[M+H-H2O]+

349.228000

176.5

[M+HCOO]-

411.228941

193.6

[M+CH3COO]-

425.244591

195.7

[M+Na-2H]-

387.205406

188.6

[M]+

366.23019142

184.3

[M]-

366.23128858

184.3

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

63729-83-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe