CID 3086848

112392-90-2

Structural Information

Molecular Formula
C22H22N2O4
SMILES
C1COCCN1CCN2C(=C(C3=CC=CC=C3C2=O)C4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C22H22N2O4/c25-21-18-9-5-4-8-17(18)19(16-6-2-1-3-7-16)20(22(26)27)24(21)11-10-23-12-14-28-15-13-23/h1-9H,10-15H2,(H,26,27)
InChIKey
YIKAXGNRNDTHQI-UHFFFAOYSA-N
Compound name
2-(2-morpholin-4-ylethyl)-1-oxo-4-phenylisoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.15796 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.16524 190.7
[M+Na]+ 401.14718 196.3
[M-H]- 377.15068 197.1
[M+NH4]+ 396.19178 197.7
[M+K]+ 417.12112 191.6
[M+H-H2O]+ 361.15522 179.0
[M+HCOO]- 423.15616 203.7
[M+CH3COO]- 437.17181 198.7
[M+Na-2H]- 399.13263 193.0
[M]+ 378.15741 189.0
[M]- 378.15851 189.0
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.