CID 169502143

Atenolol-glucuronide

Structural Information

Molecular Formula
C20H30N2O9
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

compound 2d structure
2
Annotation Hits

0
References

0
Patents

442.19513 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.20241 202.2
[M+Na]+ 465.18435 202.0
[M-H]- 441.18785 202.5
[M+NH4]+ 460.22895 205.7
[M+K]+ 481.15829 203.0
[M+H-H2O]+ 425.19239 193.5
[M+HCOO]- 487.19333 212.5
[M+CH3COO]- 501.20898 231.9
[M+Na-2H]- 463.16980 196.1
[M]+ 442.19458 201.1
[M]- 442.19568 201.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.