PubChemLite - Dextrorphan o-glucuronide (C23H31NO7)

Structural Information

Molecular Formula

SMILES

CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

InChI

InChI=1S/C23H31NO7/c1-24-9-8-23-7-3-2-4-14(23)16(24)10-12-5-6-13(11-15(12)23)30-22-19(27)17(25)18(26)20(31-22)21(28)29/h5-6,11,14,16-20,22,25-27H,2-4,7-10H2,1H3,(H,28,29)/t14-,16+,17+,18+,19-,20+,22?,23+/m1/s1

InChIKey

YQAUTKINOXBFCA-DCWOAAMISA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(1S,9S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]oxane-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]+	434.21733	202.1
[M+Na]+	456.19927	203.8
[M-H]-	432.20277	203.4
[M+NH4]+	451.24387	210.1
[M+K]+	472.17321	201.4
[M+H-H2O]+	416.20731	192.7
[M+HCOO]-	478.20825	201.5
[M+CH3COO]-	492.22390	206.4
[M+Na-2H]-	454.18472	200.4
[M]+	433.20950	194.9
[M]-	433.21060	194.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.21733

202.1

[M+Na]+

456.19927

203.8

[M-H]-

432.20277

203.4

[M+NH4]+

451.24387

210.1

[M+K]+

472.17321

201.4

[M+H-H2O]+

416.20731

192.7

[M+HCOO]-

478.20825

201.5

[M+CH3COO]-

492.22390

206.4

[M+Na-2H]-

454.18472

200.4

[M]+

433.20950

194.9

[M]-

433.21060

194.9

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

Dextrorphan o-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe