CID 3007744

Chembl152676

Structural Information

Molecular Formula
C18H19NO5
SMILES
CN1C=C(C=C1C=O)C(=O)CCCCOC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C18H19NO5/c1-19-11-14(10-15(19)12-20)17(21)4-2-3-9-24-16-7-5-13(6-8-16)18(22)23/h5-8,10-12H,2-4,9H2,1H3,(H,22,23)
InChIKey
MIXWACFJHDRZCG-UHFFFAOYSA-N
Compound name
4-[5-(5-formyl-1-methylpyrrol-3-yl)-5-oxopentoxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

329.1263 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.13358 175.7
[M+Na]+ 352.11552 182.4
[M-H]- 328.11902 179.9
[M+NH4]+ 347.16012 189.1
[M+K]+ 368.08946 179.0
[M+H-H2O]+ 312.12356 167.7
[M+HCOO]- 374.12450 196.2
[M+CH3COO]- 388.14015 207.1
[M+Na-2H]- 350.10097 174.5
[M]+ 329.12575 180.6
[M]- 329.12685 180.6
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

patents stripe