PubChemLite - Oxoprenolol glucuronide (C21H31NO9)

Structural Information

Molecular Formula

SMILES

CC(C)NCC(COC1=CC=CC=C1OCC=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O

InChI

InChI=1S/C21H31NO9/c1-4-9-28-14-7-5-6-8-15(14)29-11-13(10-22-12(2)3)30-21-18(25)16(23)17(24)19(31-21)20(26)27/h4-8,12-13,16-19,21-25H,1,9-11H2,2-3H3,(H,26,27)/t13?,16-,17-,18+,19-,21+/m0/s1

InChIKey

CJVSRVDYHNLUAN-DNPGXZAYSA-N

Compound name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-(propan-2-ylamino)-3-(2-prop-2-enoxyphenoxy)propan-2-yl]oxyoxane-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]+	442.20718	202.3
[M+Na]+	464.18912	202.8
[M-H]-	440.19262	203.0
[M+NH4]+	459.23372	206.5
[M+K]+	480.16306	202.9
[M+H-H2O]+	424.19716	193.7
[M+HCOO]-	486.19810	212.9
[M+CH3COO]-	500.21375	228.1
[M+Na-2H]-	462.17457	197.4
[M]+	441.19935	203.9
[M]-	441.20045	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.20718

202.3

[M+Na]+

464.18912

202.8

[M-H]-

440.19262

203.0

[M+NH4]+

459.23372

206.5

[M+K]+

480.16306

202.9

[M+H-H2O]+

424.19716

193.7

[M+HCOO]-

486.19810

212.9

[M+CH3COO]-

500.21375

228.1

[M+Na-2H]-

462.17457

197.4

[M]+

441.19935

203.9

[M]-

441.20045

203.9

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

Oxoprenolol glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe