CID 54692357

Schembl4749223

Structural Information

Molecular Formula

C₂₀H₂₁N₃O₃

SMILES

CC1=CC(=CC=C1)CN2C=C(C3=C(C2=O)C(=C4N3CCN(C4=O)C)O)C

InChI

InChI=1S/C20H21N3O3/c1-12-5-4-6-14(9-12)11-22-10-13(2)16-15(19(22)25)18(24)17-20(26)21(3)7-8-23(16)17/h4-6,9-10,24H,7-8,11H2,1-3H3

InChIKey

FKXQVXNJHMMDPX-UHFFFAOYSA-N

Compound name

8-hydroxy-3,11-dimethyl-5-[(3-methylphenyl)methyl]-1,5,11-triazatricyclo[7.4.0.02,7]trideca-2(7),3,8-triene-6,10-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 351.1583 Da
Monoisotopic Mass: 1.8
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]+	352.165576	186.4
[M+Na]+	374.147518	198.7
[M-H]-	350.151024	191.2
[M+NH4]+	369.192123	199.4
[M+K]+	390.121458	191.7
[M+H-H2O]+	334.155560	177.2
[M+HCOO]-	396.156501	202.5
[M+CH3COO]-	410.172151	197.0
[M+Na-2H]-	372.132966	186.8
[M]+	351.15775142	190.0
[M]-	351.15884858	190.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe