PubChemLite - Hydromorphone-3-glucoside (C23H29NO8)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC6C(C(C(C(O6)CO)O)O)O)O[C@H]3C(=O)CC4

InChI

InChI=1S/C23H29NO8/c1-24-7-6-23-11-3-4-13(26)21(23)32-20-14(5-2-10(16(20)23)8-12(11)24)30-22-19(29)18(28)17(27)15(9-25)31-22/h2,5,11-12,15,17-19,21-22,25,27-29H,3-4,6-9H2,1H3/t11-,12+,15?,17?,18?,19?,21-,22?,23-/m0/s1

InChIKey

LAZTZBKWNKFJLP-FBSPHTLJSA-N

Compound name

(4R,4aR,7aR,12bS)-3-methyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-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]+	448.19661	202.1
[M+Na]+	470.17855	205.4
[M-H]-	446.18205	204.3
[M+NH4]+	465.22315	211.9
[M+K]+	486.15249	203.8
[M+H-H2O]+	430.18659	194.0
[M+HCOO]-	492.18753	200.5
[M+CH3COO]-	506.20318	207.3
[M+Na-2H]-	468.16400	200.8
[M]+	447.18878	200.4
[M]-	447.18988	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.19661

202.1

[M+Na]+

470.17855

205.4

[M-H]-

446.18205

204.3

[M+NH4]+

465.22315

211.9

[M+K]+

486.15249

203.8

[M+H-H2O]+

430.18659

194.0

[M+HCOO]-

492.18753

200.5

[M+CH3COO]-

506.20318

207.3

[M+Na-2H]-

468.16400

200.8

[M]+

447.18878

200.4

[M]-

447.18988

200.4

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

Hydromorphone-3-glucoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe