CID 3086849

112392-91-3

Structural Information

Molecular Formula
C22H22N2O3
SMILES
C1CCN(C1)CCN2C(=C(C3=CC=CC=C3C2=O)C4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C22H22N2O3/c25-21-18-11-5-4-10-17(18)19(16-8-2-1-3-9-16)20(22(26)27)24(21)15-14-23-12-6-7-13-23/h1-5,8-11H,6-7,12-15H2,(H,26,27)
InChIKey
AEGYDGJTEDQRII-UHFFFAOYSA-N
Compound name
1-oxo-4-phenyl-2-(2-pyrrolidin-1-ylethyl)isoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.16306 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.17034 187.6
[M+Na]+ 385.15228 201.7
[M+NH4]+ 380.19688 194.5
[M+K]+ 401.12622 195.7
[M-H]- 361.15578 192.1
[M+Na-2H]- 383.13773 194.6
[M]+ 362.16251 190.8
[M]- 362.16361 190.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.