CID 162729

Oxoprenolol glucuronide

Structural Information

Molecular Formula
C21H31NO9
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

compound 2d structure
1
Annotation Hits

1
References

0
Patents

441.1999 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.20718 203.4
[M+Na]+ 464.18912 208.2
[M+NH4]+ 459.23372 204.2
[M+K]+ 480.16306 207.8
[M-H]- 440.19262 202.5
[M+Na-2H]- 462.17457 201.0
[M]+ 441.19935 202.9
[M]- 441.20045 202.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.