Propranolol glucuronide (C22H29NO8)

Structural Information

Molecular Formula

SMILES

CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O

InChI

InChI=1S/C22H29NO8/c1-12(2)23-10-14(11-29-16-9-5-7-13-6-3-4-8-15(13)16)30-22-19(26)17(24)18(25)20(31-22)21(27)28/h3-9,12,14,17-20,22-26H,10-11H2,1-2H3,(H,27,28)/t14?,17-,18-,19+,20-,22+/m0/s1

InChIKey

PCALHJGQCKATMK-PLEVBHNASA-N

Compound name

(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-naphthalen-1-yloxy-3-(propan-2-ylamino)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]+	436.196606	200.4
[M+Na]+	458.178548	201.6
[M-H]-	434.182054	202.1
[M+NH4]+	453.223153	205.8
[M+K]+	474.152488	201.2
[M+H-H2O]+	418.186590	191.9
[M+HCOO]-	480.187531	209.8
[M+CH3COO]-	494.203181	227.4
[M+Na-2H]-	456.163996	198.1
[M]+	435.18878142	200.5
[M]-	435.18987858	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.196606

200.4

[M+Na]+

458.178548

201.6

[M-H]-

434.182054

202.1

[M+NH4]+

453.223153

205.8

[M+K]+

474.152488

201.2

[M+H-H2O]+

418.186590

191.9

[M+HCOO]-

480.187531

209.8

[M+CH3COO]-

494.203181

227.4

[M+Na-2H]-

456.163996

198.1

[M]+

435.18878142

200.5

[M]-

435.18987858

200.5

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

Propranolol glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe