PubChemLite - Panamesine (C23H26N2O6)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)N2C[C@@H](OC2=O)CN3CCC(CC3)(C4=CC5=C(C=C4)OCO5)O

InChI

InChI=1S/C23H26N2O6/c1-28-18-5-3-17(4-6-18)25-14-19(31-22(25)26)13-24-10-8-23(27,9-11-24)16-2-7-20-21(12-16)30-15-29-20/h2-7,12,19,27H,8-11,13-15H2,1H3/t19-/m0/s1

InChIKey

NINYZUDVKTUKIA-IBGZPJMESA-N

Compound name

(5S)-5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxypiperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-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]+	427.18636	197.8
[M+Na]+	449.16830	203.1
[M-H]-	425.17180	209.1
[M+NH4]+	444.21290	205.8
[M+K]+	465.14224	202.4
[M+H-H2O]+	409.17634	189.2
[M+HCOO]-	471.17728	208.6
[M+CH3COO]-	485.19293	206.3
[M+Na-2H]-	447.15375	195.6
[M]+	426.17853	197.9
[M]-	426.17963	197.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.18636

197.8

[M+Na]+

449.16830

203.1

[M-H]-

425.17180

209.1

[M+NH4]+

444.21290

205.8

[M+K]+

465.14224

202.4

[M+H-H2O]+

409.17634

189.2

[M+HCOO]-

471.17728

208.6

[M+CH3COO]-

485.19293

206.3

[M+Na-2H]-

447.15375

195.6

[M]+

426.17853

197.9

[M]-

426.17963

197.9

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

Panamesine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe