CID 5321316

Simulenoline

Structural Information

Molecular Formula

C₂₀H₂₃NO₃

SMILES

CC1(C=CC2=C(O1)C3=CC=CC=C3N(C2=O)C)C/C=C/C(C)(C)O

InChI

InChI=1S/C20H23NO3/c1-19(2,23)11-7-12-20(3)13-10-15-17(24-20)14-8-5-6-9-16(14)21(4)18(15)22/h5-11,13,23H,12H2,1-4H3/b11-7+

InChIKey

QEKDXAXUTISDJG-YRNVUSSQSA-N

Compound name

2-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylpyrano[3,2-c]quinolin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 325.1678 Da
Monoisotopic Mass: 2.5
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]+	326.175076	178.9
[M+Na]+	348.157018	188.5
[M-H]-	324.160524	182.5
[M+NH4]+	343.201623	194.4
[M+K]+	364.130958	184.2
[M+H-H2O]+	308.165060	171.5
[M+HCOO]-	370.166001	193.4
[M+CH3COO]-	384.181651	208.8
[M+Na-2H]-	346.142466	186.0
[M]+	325.16725142	182.2
[M]-	325.16834858	182.2

Literature stripe

literature stripe

Patent stripe

patents stripe