CID 4059062

476483-63-3

Structural Information

Molecular Formula
C27H27N3O2
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=CC=C3)N)C#N)C4=CC=C(C=C4)OCC=C)C(=O)C1)C
InChI
InChI=1S/C27H27N3O2/c1-4-14-32-20-12-10-18(11-13-20)24-21(17-28)26(29)30(19-8-6-5-7-9-19)22-15-27(2,3)16-23(31)25(22)24/h4-13,24H,1,14-16,29H2,2-3H3
InChIKey
IKMZCWUQTJFBSX-UHFFFAOYSA-N
Compound name
2-amino-7,7-dimethyl-5-oxo-1-phenyl-4-(4-prop-2-enoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.21033 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.21761 211.6
[M+Na]+ 448.19955 221.8
[M-H]- 424.20305 217.6
[M+NH4]+ 443.24415 221.1
[M+K]+ 464.17349 210.8
[M+H-H2O]+ 408.20759 194.7
[M+HCOO]- 470.20853 224.4
[M+CH3COO]- 484.22418 218.0
[M+Na-2H]- 446.18500 209.9
[M]+ 425.20978 204.6
[M]- 425.21088 204.6
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

No patent data available for this compound.