CID 3961404

311332-77-1

Structural Information

Molecular Formula
C26H27N3O3
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=CC=C3)N)C#N)C4=CC(=C(C=C4)OC)OC)C(=O)C1)C
InChI
InChI=1S/C26H27N3O3/c1-26(2)13-19-24(20(30)14-26)23(16-10-11-21(31-3)22(12-16)32-4)18(15-27)25(28)29(19)17-8-6-5-7-9-17/h5-12,23H,13-14,28H2,1-4H3
InChIKey
JWZTXGBXDPVUIT-UHFFFAOYSA-N
Compound name
2-amino-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

429.20523 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.21251 210.2
[M+Na]+ 452.19445 221.0
[M-H]- 428.19795 216.7
[M+NH4]+ 447.23905 219.8
[M+K]+ 468.16839 211.8
[M+H-H2O]+ 412.20249 193.5
[M+HCOO]- 474.20343 223.2
[M+CH3COO]- 488.21908 217.1
[M+Na-2H]- 450.17990 208.7
[M]+ 429.20468 205.2
[M]- 429.20578 205.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.