CID 6479508

Chembl301161

Structural Information

Molecular Formula
C20H21NO4
SMILES
CCOC(=O)C(=O)CC(=O)/C=C/C1=CC=CN1CC2=CC=C(C=C2)C
InChI
InChI=1S/C20H21NO4/c1-3-25-20(24)19(23)13-18(22)11-10-17-5-4-12-21(17)14-16-8-6-15(2)7-9-16/h4-12H,3,13-14H2,1-2H3/b11-10+
InChIKey
GQRVJPBJBAPFNB-ZHACJKMWSA-N
Compound name
ethyl (E)-6-[1-[(4-methylphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

339.14706 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.15434 181.6
[M+Na]+ 362.13628 187.4
[M-H]- 338.13978 186.7
[M+NH4]+ 357.18088 195.1
[M+K]+ 378.11022 183.6
[M+H-H2O]+ 322.14432 173.2
[M+HCOO]- 384.14526 202.1
[M+CH3COO]- 398.16091 210.8
[M+Na-2H]- 360.12173 179.2
[M]+ 339.14651 185.8
[M]- 339.14761 185.8
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.