CID 3007741

Chembl167802

Structural Information

Molecular Formula
C21H27NO4
SMILES
CCOC(=O)C1=CC=C(C=C1)OCCCCC(=O)C2=C(N(C(=C2)C)C)C
InChI
InChI=1S/C21H27NO4/c1-5-25-21(24)17-9-11-18(12-10-17)26-13-7-6-8-20(23)19-14-15(2)22(4)16(19)3/h9-12,14H,5-8,13H2,1-4H3
InChIKey
GEZNKEWZSPTFAE-UHFFFAOYSA-N
Compound name
ethyl 4-[5-oxo-5-(1,2,5-trimethylpyrrol-3-yl)pentoxy]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

357.194 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.20128 187.2
[M+Na]+ 380.18322 194.0
[M-H]- 356.18672 192.7
[M+NH4]+ 375.22782 200.8
[M+K]+ 396.15716 190.8
[M+H-H2O]+ 340.19126 178.9
[M+HCOO]- 402.19220 207.9
[M+CH3COO]- 416.20785 217.6
[M+Na-2H]- 378.16867 184.1
[M]+ 357.19345 194.6
[M]- 357.19455 194.6
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.