CID 3007739

Chembl166049

Structural Information

Molecular Formula
C20H25NO4
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCCCC(=O)C2=C(NC(=C2)C)C
InChI
InChI=1S/C20H25NO4/c1-4-24-20(23)16-8-10-17(11-9-16)25-12-6-5-7-19(22)18-13-14(2)21-15(18)3/h8-11,13,21H,4-7,12H2,1-3H3
InChIKey
JFQCBGYZJIGTRM-UHFFFAOYSA-N
Compound name
ethyl 4-[5-(2,5-dimethyl-1H-pyrrol-3-yl)-5-oxopentoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.17834 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.18562 183.8
[M+Na]+ 366.16756 189.6
[M-H]- 342.17106 187.6
[M+NH4]+ 361.21216 196.9
[M+K]+ 382.14150 185.7
[M+H-H2O]+ 326.17560 175.5
[M+HCOO]- 388.17654 203.3
[M+CH3COO]- 402.19219 211.0
[M+Na-2H]- 364.15301 181.4
[M]+ 343.17779 188.6
[M]- 343.17889 188.6
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.