PubChemLite - Codeine-6-glucuronide (C24H29NO9)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](C=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O

InChI

InChI=1S/C24H29NO9/c1-25-8-7-24-11-4-6-14(32-23-18(28)16(26)17(27)20(34-23)22(29)30)21(24)33-19-13(31-2)5-3-10(15(19)24)9-12(11)25/h3-6,11-12,14,16-18,20-21,23,26-28H,7-9H2,1-2H3,(H,29,30)/t11-,12+,14-,16-,17-,18+,20-,21-,23+,24-/m0/s1

InChIKey

CRWVOYRJXPDBPM-HSCJLHHPSA-N

Compound name

(2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

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]+	476.19151	208.1
[M+Na]+	498.17345	216.2
[M+NH4]+	493.21805	214.3
[M+K]+	514.14739	213.9
[M-H]-	474.17695	210.5
[M+Na-2H]-	496.15890	203.5
[M]+	475.18368	209.6
[M]-	475.18478	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.19151

208.1

[M+Na]+

498.17345

216.2

[M+NH4]+

493.21805

214.3

[M+K]+

514.14739

213.9

[M-H]-

474.17695

210.5

[M+Na-2H]-

496.15890

203.5

[M]+

475.18368

209.6

[M]-

475.18478

209.6

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

Codeine-6-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe