CID 516422

Schembl5866545

Structural Information

Molecular Formula
C25H31NO3
SMILES
CCN1C2=C(C(=C(C=C2)OCC(C)C)C)C(=O)C(=C1C3=CC(=C(C=C3)OC)C)C
InChI
InChI=1S/C25H31NO3/c1-8-26-20-10-12-22(29-14-15(2)3)17(5)23(20)25(27)18(6)24(26)19-9-11-21(28-7)16(4)13-19/h9-13,15H,8,14H2,1-7H3
InChIKey
YIYSYNVWVRWQRK-UHFFFAOYSA-N
Compound name
1-ethyl-2-(4-methoxy-3-methylphenyl)-3,5-dimethyl-6-(2-methylpropoxy)quinolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

393.2304 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.23768 198.6
[M+Na]+ 416.21962 208.4
[M-H]- 392.22312 205.6
[M+NH4]+ 411.26422 210.8
[M+K]+ 432.19356 203.5
[M+H-H2O]+ 376.22766 189.0
[M+HCOO]- 438.22860 217.0
[M+CH3COO]- 452.24425 231.0
[M+Na-2H]- 414.20507 196.9
[M]+ 393.22985 206.6
[M]- 393.23095 206.6
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

patents stripe