CID 4999998

2-amino-5-oxo-1-phenyl-4-(3,4,5-trimethoxyphenyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula
C25H25N3O4
SMILES
COC1=CC(=CC(=C1OC)OC)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=CC=C4)N)C#N
InChI
InChI=1S/C25H25N3O4/c1-30-20-12-15(13-21(31-2)24(20)32-3)22-17(14-26)25(27)28(16-8-5-4-6-9-16)18-10-7-11-19(29)23(18)22/h4-6,8-9,12-13,22H,7,10-11,27H2,1-3H3
InChIKey
GMDPGNXPTCCCDD-UHFFFAOYSA-N
Compound name
2-amino-5-oxo-1-phenyl-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

431.1845 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.19178 208.0
[M+Na]+ 454.17372 217.6
[M-H]- 430.17722 214.2
[M+NH4]+ 449.21832 215.4
[M+K]+ 470.14766 209.7
[M+H-H2O]+ 414.18176 190.9
[M+HCOO]- 476.18270 221.3
[M+CH3COO]- 490.19835 242.0
[M+Na-2H]- 452.15917 206.0
[M]+ 431.18395 203.5
[M]- 431.18505 203.5
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.