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 186.9
[M+Na]+ 385.15228 193.4
[M-H]- 361.15578 193.3
[M+NH4]+ 380.19688 198.1
[M+K]+ 401.12622 186.9
[M+H-H2O]+ 345.16032 176.6
[M+HCOO]- 407.16126 203.0
[M+CH3COO]- 421.17691 195.9
[M+Na-2H]- 383.13773 186.7
[M]+ 362.16251 185.5
[M]- 362.16361 185.5
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.