CID 475515

251924-35-3

Structural Information

Molecular Formula
C17H17NO4
SMILES
C1=CC=C(C=C1)CCCN2C=CC=C2C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C17H17NO4/c19-15(12-16(20)17(21)22)14-9-5-11-18(14)10-4-8-13-6-2-1-3-7-13/h1-3,5-7,9,11H,4,8,10,12H2,(H,21,22)
InChIKey
AUTQBRLQSDCYSL-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-[1-(3-phenylpropyl)pyrrol-2-yl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

299.11575 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.12303 169.7
[M+Na]+ 322.10497 174.9
[M-H]- 298.10847 173.4
[M+NH4]+ 317.14957 183.7
[M+K]+ 338.07891 171.6
[M+H-H2O]+ 282.11301 161.6
[M+HCOO]- 344.11395 189.4
[M+CH3COO]- 358.12960 200.4
[M+Na-2H]- 320.09042 169.0
[M]+ 299.11520 171.3
[M]- 299.11630 171.3
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