Atenolol-glucuronide (C20H30N2O9)

Structural Information

Molecular Formula

SMILES

CC(C)NCC(COC1=CC=C(C=C1)CC(=O)N)OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O

InChI

InChI=1S/C20H30N2O9/c1-10(2)22-8-13(9-29-12-5-3-11(4-6-12)7-14(21)23)30-20-17(26)15(24)16(25)18(31-20)19(27)28/h3-6,10,13,15-18,20,22,24-26H,7-9H2,1-2H3,(H2,21,23)(H,27,28)/t13?,15-,16-,17+,18-,20?/m0/s1

InChIKey

TUFRIQODZMVHRP-DMKIKOSKSA-N

Compound name

(2S,3S,4S,5R)-6-[1-[4-(2-amino-2-oxoethyl)phenoxy]-3-(propan-2-ylamino)propan-2-yl]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]+	443.202406	202.2
[M+Na]+	465.184348	202.0
[M-H]-	441.187854	202.5
[M+NH4]+	460.228953	205.7
[M+K]+	481.158288	203.0
[M+H-H2O]+	425.192390	193.5
[M+HCOO]-	487.193331	212.5
[M+CH3COO]-	501.208981	231.9
[M+Na-2H]-	463.169796	196.1
[M]+	442.19458142	201.1
[M]-	442.19567858	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.202406

202.2

[M+Na]+

465.184348

202.0

[M-H]-

441.187854

202.5

[M+NH4]+

460.228953

205.7

[M+K]+

481.158288

203.0

[M+H-H2O]+

425.192390

193.5

[M+HCOO]-

487.193331

212.5

[M+CH3COO]-

501.208981

231.9

[M+Na-2H]-

463.169796

196.1

[M]+

442.19458142

201.1

[M]-

442.19567858

201.1

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

Atenolol-glucuronide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe