CID 5115609

361195-89-3

Structural Information

Molecular Formula
C27H31N3O3
SMILES
CCOC1=CC=C(C=C1)C2C3=C(CC(CC3=O)(C)C)NC(=C2C(=O)NC4=CC=CC(=N4)C)C
InChI
InChI=1S/C27H31N3O3/c1-6-33-19-12-10-18(11-13-19)24-23(26(32)30-22-9-7-8-16(2)28-22)17(3)29-20-14-27(4,5)15-21(31)25(20)24/h7-13,24,29H,6,14-15H2,1-5H3,(H,28,30,32)
InChIKey
VMSZIZZFUSRMGY-UHFFFAOYSA-N
Compound name
4-(4-ethoxyphenyl)-2,7,7-trimethyl-N-(6-methylpyridin-2-yl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.23654 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.24382 213.0
[M+Na]+ 468.22576 219.3
[M-H]- 444.22926 219.2
[M+NH4]+ 463.27036 221.3
[M+K]+ 484.19970 212.8
[M+H-H2O]+ 428.23380 201.4
[M+HCOO]- 490.23474 226.0
[M+CH3COO]- 504.25039 236.6
[M+Na-2H]- 466.21121 212.0
[M]+ 445.23599 212.0
[M]- 445.23709 212.0
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.