CID 22272

520-47-8

Structural Information

Molecular Formula

C₁₇H₂₅NO₅

SMILES

CCCCN(CCCC)CC1C2=C(C(=C(C=C2C(=O)O1)O)O)O

InChI

InChI=1S/C17H25NO5/c1-3-5-7-18(8-6-4-2)10-13-14-11(17(22)23-13)9-12(19)15(20)16(14)21/h9,13,19-21H,3-8,10H2,1-2H3

InChIKey

UHXNHWOEFZXDCC-UHFFFAOYSA-N

Compound name

3-[(dibutylamino)methyl]-4,5,6-trihydroxy-3H-2-benzofuran-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 323.17328 Da
Monoisotopic Mass: 2.9
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]+	324.180556	177.0
[M+Na]+	346.162498	183.5
[M-H]-	322.166004	179.5
[M+NH4]+	341.207103	191.8
[M+K]+	362.136438	181.3
[M+H-H2O]+	306.170540	171.2
[M+HCOO]-	368.171481	195.1
[M+CH3COO]-	382.187131	210.0
[M+Na-2H]-	344.147946	176.8
[M]+	323.17273142	181.8
[M]-	323.17382858	181.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe