CID 5270978

Schembl6629990

Structural Information

Molecular Formula

C₂₁H₃₁NO₄

SMILES

CCCC1=CC(=O)OC2=C1C(=CC(=C2C(CC)N)OC(C)C)OC(C)C

InChI

InChI=1S/C21H31NO4/c1-7-9-14-10-18(23)26-21-19(14)16(24-12(3)4)11-17(25-13(5)6)20(21)15(22)8-2/h10-13,15H,7-9,22H2,1-6H3

InChIKey

IMDDWQNPEYNIQL-UHFFFAOYSA-N

Compound name

8-(1-aminopropyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 361.2253 Da
Monoisotopic Mass: 4.1
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]+	362.23258	191.5
[M+Na]+	384.21452	197.9
[M-H]-	360.21802	196.1
[M+NH4]+	379.25912	204.0
[M+K]+	400.18846	196.7
[M+H-H2O]+	344.22256	183.7
[M+HCOO]-	406.22350	209.0
[M+CH3COO]-	420.23915	225.6
[M+Na-2H]-	382.19997	189.4
[M]+	361.22475	198.4
[M]-	361.22585	198.4

Literature stripe

literature stripe

Patent stripe

patents stripe