CID 74603123

Entacapone-glucuronide (cis and trans)

Structural Information

Molecular Formula
C20H23N3O11
SMILES
CCN(CC)C(=O)C(=CC1=CC(=C(C(=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O)O)[N+](=O)[O-])C#N
InChI
InChI=1S/C20H23N3O11/c1-3-22(4-2)18(28)10(8-21)5-9-6-11(23(31)32)13(24)12(7-9)33-20-16(27)14(25)15(26)17(34-20)19(29)30/h5-7,14-17,20,24-27H,3-4H2,1-2H3,(H,29,30)
InChIKey
QFIJKZUWSRMQEH-UHFFFAOYSA-N
Compound name
6-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

481.13327 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.14055 209.5
[M+Na]+ 504.12249 211.9
[M-H]- 480.12599 210.0
[M+NH4]+ 499.16709 210.7
[M+K]+ 520.09643 209.0
[M+H-H2O]+ 464.13053 199.3
[M+HCOO]- 526.13147 217.8
[M+CH3COO]- 540.14712 236.0
[M+Na-2H]- 502.10794 205.5
[M]+ 481.13272 202.9
[M]- 481.13382 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.