CID 3086850

112392-92-4

Structural Information

Molecular Formula
C23H26N2O3
SMILES
CCN(CC)CCCN1C(=C(C2=CC=CC=C2C1=O)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C23H26N2O3/c1-3-24(4-2)15-10-16-25-21(23(27)28)20(17-11-6-5-7-12-17)18-13-8-9-14-19(18)22(25)26/h5-9,11-14H,3-4,10,15-16H2,1-2H3,(H,27,28)
InChIKey
NBXRUJBJSYDTRT-UHFFFAOYSA-N
Compound name
2-[3-(diethylamino)propyl]-1-oxo-4-phenylisoquinoline-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.19434 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.201616 192.8
[M+Na]+ 401.183558 199.0
[M-H]- 377.187064 198.6
[M+NH4]+ 396.228163 203.8
[M+K]+ 417.157498 194.1
[M+H-H2O]+ 361.191600 182.6
[M+HCOO]- 423.192541 212.2
[M+CH3COO]- 437.208191 225.3
[M+Na-2H]- 399.169006 194.5
[M]+ 378.19379142 196.5
[M]- 378.19488858 196.5
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.