PubChemLite - Thebainehydroquinone monomethyl ether (C26H27NO5)

Structural Information

Molecular Formula

SMILES

CN1CCC23C4C5(C=CC2(C1CC6=C3C(=C(C=C6)OC)O4)C7=C(C=CC(=C75)O)OC)OC

InChI

InChI=1S/C26H27NO5/c1-27-12-11-25-19-14-5-7-17(30-3)22(19)32-23(25)26(31-4)10-9-24(25,18(27)13-14)21-16(29-2)8-6-15(28)20(21)26/h5-10,18,23,28H,11-13H2,1-4H3

InChIKey

XDJXPVOMMCDAKT-UHFFFAOYSA-N

Compound name

11,15,20-trimethoxy-5-methyl-13-oxa-5-azaheptacyclo[13.6.2.12,8.01,6.02,14.016,21.012,24]tetracosa-8(24),9,11,16,18,20,22-heptaen-17-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]+	434.19621	192.7
[M+Na]+	456.17815	198.4
[M-H]-	432.18165	194.9
[M+NH4]+	451.22275	212.4
[M+K]+	472.15209	194.5
[M+H-H2O]+	416.18619	177.9
[M+HCOO]-	478.18713	194.2
[M+CH3COO]-	492.20278	199.4
[M+Na-2H]-	454.16360	199.3
[M]+	433.18838	199.7
[M]-	433.18948	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.19621

192.7

[M+Na]+

456.17815

198.4

[M-H]-

432.18165

194.9

[M+NH4]+

451.22275

212.4

[M+K]+

472.15209

194.5

[M+H-H2O]+

416.18619

177.9

[M+HCOO]-

478.18713

194.2

[M+CH3COO]-

492.20278

199.4

[M+Na-2H]-

454.16360

199.3

[M]+

433.18838

199.7

[M]-

433.18948

199.7

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

Thebainehydroquinone monomethyl ether

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe