PubChemLite - Hydromorphone 3-beta-o-glucuronide (C23H27NO9)

Structural Information

Molecular Formula

SMILES

CN1CC[C@@]23[C@H]4[C@@H]1CC5=C2C(=C(C=C5)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O)O[C@@H]3C(=O)CC4

InChI

InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2,5,10-11,15-17,19-20,22,26-28H,3-4,6-8H2,1H3,(H,29,30)/t10-,11+,15+,16+,17-,19+,20-,22+,23-/m1/s1

InChIKey

VLSHIBYUEOPPRX-BITROGNRSA-N

Compound name

(2S,3S,4S,5R,6R)-6-[[(4S,4aS,7aS,12bR)-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-9-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]+	462.17586	202.5
[M+Na]+	484.15780	205.3
[M-H]-	460.16130	204.7
[M+NH4]+	479.20240	211.3
[M+K]+	500.13174	204.8
[M+H-H2O]+	444.16584	194.9
[M+HCOO]-	506.16678	200.1
[M+CH3COO]-	520.18243	207.5
[M+Na-2H]-	482.14325	200.8
[M]+	461.16803	201.1
[M]-	461.16913	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.17586

202.5

[M+Na]+

484.15780

205.3

[M-H]-

460.16130

204.7

[M+NH4]+

479.20240

211.3

[M+K]+

500.13174

204.8

[M+H-H2O]+

444.16584

194.9

[M+HCOO]-

506.16678

200.1

[M+CH3COO]-

520.18243

207.5

[M+Na-2H]-

482.14325

200.8

[M]+

461.16803

201.1

[M]-

461.16913

201.1

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

Hydromorphone 3-beta-o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe