CID 6479510

Chembl49473

Structural Information

Molecular Formula
C20H21NO5
SMILES
CCOC(=O)C(=O)CC(=O)/C=C/C1=CC=CN1CC2=CC=C(C=C2)OC
InChI
InChI=1S/C20H21NO5/c1-3-26-20(24)19(23)13-17(22)9-8-16-5-4-12-21(16)14-15-6-10-18(25-2)11-7-15/h4-12H,3,13-14H2,1-2H3/b9-8+
InChIKey
QJMATYWDNXVPFU-CMDGGOBGSA-N
Compound name
ethyl (E)-6-[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

355.14197 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.14925 184.3
[M+Na]+ 378.13119 189.8
[M-H]- 354.13469 189.3
[M+NH4]+ 373.17579 197.0
[M+K]+ 394.10513 186.8
[M+H-H2O]+ 338.13923 175.7
[M+HCOO]- 400.14017 204.9
[M+CH3COO]- 414.15582 212.9
[M+Na-2H]- 376.11664 182.0
[M]+ 355.14142 189.8
[M]- 355.14252 189.8
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.