PubChemLite - 8-piperidocodide (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]+	367.23802	188.7
[M+Na]+	389.21996	192.3
[M-H]-	365.22346	193.2
[M+NH4]+	384.26456	204.0
[M+K]+	405.19390	187.3
[M+H-H2O]+	349.22800	176.5
[M+HCOO]-	411.22894	193.6
[M+CH3COO]-	425.24459	195.7
[M+Na-2H]-	387.20541	188.6
[M]+	366.23019	184.3
[M]-	366.23129	184.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.23802

188.7

[M+Na]+

389.21996

192.3

[M-H]-

365.22346

193.2

[M+NH4]+

384.26456

204.0

[M+K]+

405.19390

187.3

[M+H-H2O]+

349.22800

176.5

[M+HCOO]-

411.22894

193.6

[M+CH3COO]-

425.24459

195.7

[M+Na-2H]-

387.20541

188.6

[M]+

366.23019

184.3

[M]-

366.23129

184.3

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

8-piperidocodide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe