PubChemLite - Dezocine glucuronide (C22H31NO7)

Structural Information

Molecular Formula

SMILES

CC12CCCCC[C@@H]([C@@H]1N)CC3=C2C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C22H31NO7/c1-22-8-4-2-3-5-12(19(22)23)9-11-6-7-13(10-14(11)22)29-21-17(26)15(24)16(25)18(30-21)20(27)28/h6-7,10,12,15-19,21,24-26H,2-5,8-9,23H2,1H3,(H,27,28)/t12-,15+,16+,17-,18-,19+,21-,22?/m1/s1

InChIKey

OGFASZKCOLUFAW-LCZVVBTCSA-N

Compound name

(2R,3S,4S,5R,6S)-6-[[(9R,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]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]+	422.21733	193.3
[M+Na]+	444.19927	196.1
[M-H]-	420.20277	193.6
[M+NH4]+	439.24387	197.7
[M+K]+	460.17321	195.7
[M+H-H2O]+	404.20731	188.8
[M+HCOO]-	466.20825	194.4
[M+CH3COO]-	480.22390	240.5
[M+Na-2H]-	442.18472	189.1
[M]+	421.20950	190.2
[M]-	421.21060	190.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.21733

193.3

[M+Na]+

444.19927

196.1

[M-H]-

420.20277

193.6

[M+NH4]+

439.24387

197.7

[M+K]+

460.17321

195.7

[M+H-H2O]+

404.20731

188.8

[M+HCOO]-

466.20825

194.4

[M+CH3COO]-

480.22390

240.5

[M+Na-2H]-

442.18472

189.1

[M]+

421.20950

190.2

[M]-

421.21060

190.2

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

Dezocine glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe