CID 1894276

172985-21-6

Structural Information

Molecular Formula

C₂₂H₂₄N₂O₃

SMILES

CCCC1=NC2=C(C3=C1COC(C3)(C)C)C(=C(O2)C(=O)C4=CC=CC=C4)N

InChI

InChI=1S/C22H24N2O3/c1-4-8-16-15-12-26-22(2,3)11-14(15)17-18(23)20(27-21(17)24-16)19(25)13-9-6-5-7-10-13/h5-7,9-10H,4,8,11-12,23H2,1-3H3

InChIKey

ABENXYIRKLNIOP-UHFFFAOYSA-N

Compound name

(3-amino-12,12-dimethyl-8-propyl-5,11-dioxa-7-azatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraen-4-yl)-phenylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 0
Patents: 364.17868 Da
Monoisotopic Mass: 4.6
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]+	365.185956	190.1
[M+Na]+	387.167898	199.5
[M-H]-	363.171404	198.7
[M+NH4]+	382.212503	204.2
[M+K]+	403.141838	196.3
[M+H-H2O]+	347.175940	181.6
[M+HCOO]-	409.176881	207.2
[M+CH3COO]-	423.192531	200.9
[M+Na-2H]-	385.153346	192.8
[M]+	364.17813142	194.0
[M]-	364.17922858	194.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.