CID 4693068

362487-42-1

Structural Information

Molecular Formula
C31H31N3O3
SMILES
CC1=CC(=NC=C1)NC(=O)C2=C(NC3=C(C2C4=CC(=CC=C4)OC5=CC=CC=C5)C(=O)CC(C3)(C)C)C
InChI
InChI=1S/C31H31N3O3/c1-19-13-14-32-26(15-19)34-30(36)27-20(2)33-24-17-31(3,4)18-25(35)29(24)28(27)21-9-8-12-23(16-21)37-22-10-6-5-7-11-22/h5-16,28,33H,17-18H2,1-4H3,(H,32,34,36)
InChIKey
GVWXHEZLJCSHMU-UHFFFAOYSA-N
Compound name
2,7,7-trimethyl-N-(4-methylpyridin-2-yl)-5-oxo-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.23654 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.24382 225.9
[M+Na]+ 516.22576 231.2
[M-H]- 492.22926 234.6
[M+NH4]+ 511.27036 231.1
[M+K]+ 532.19970 223.7
[M+H-H2O]+ 476.23380 211.8
[M+HCOO]- 538.23474 238.3
[M+CH3COO]- 552.25039 231.5
[M+Na-2H]- 514.21121 224.9
[M]+ 493.23599 223.0
[M]- 493.23709 223.0
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.