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]+ 363.170336 186.9
[M+Na]+ 385.152278 193.4
[M-H]- 361.155784 193.3
[M+NH4]+ 380.196883 198.1
[M+K]+ 401.126218 186.9
[M+H-H2O]+ 345.160320 176.6
[M+HCOO]- 407.161261 203.0
[M+CH3COO]- 421.176911 195.9
[M+Na-2H]- 383.137726 186.7
[M]+ 362.16251142 185.5
[M]- 362.16360858 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.