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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	426.217606	211.6
[M+Na]+	448.199548	221.8
[M-H]-	424.203054	217.6
[M+NH4]+	443.244153	221.1
[M+K]+	464.173488	210.8
[M+H-H2O]+	408.207590	194.7
[M+HCOO]-	470.208531	224.4
[M+CH3COO]-	484.224181	218.0
[M+Na-2H]-	446.184996	209.9
[M]+	425.20978142	204.6
[M]-	425.21087858	204.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.