CID 16211138

Dar-1

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(CC)CC)C5=C(C(=C(C=C5)N)N)C(=O)O3

InChI

InChI=1S/C28H32N4O3/c1-5-31(6-2)17-9-11-19-23(15-17)34-24-16-18(32(7-3)8-4)10-12-20(24)28(19)21-13-14-22(29)26(30)25(21)27(33)35-28/h9-16H,5-8,29-30H2,1-4H3

InChIKey

LFXDWSUQAVSSJH-UHFFFAOYSA-N

Compound name

6,7-diamino-3',6'-bis(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 0
Patents: 472.24744 Da
Monoisotopic Mass: 5.0
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]+	473.25472	219.9
[M+Na]+	495.23666	226.8
[M-H]-	471.24016	230.8
[M+NH4]+	490.28126	232.2
[M+K]+	511.21060	224.8
[M+H-H2O]+	455.24470	210.2
[M+HCOO]-	517.24564	238.0
[M+CH3COO]-	531.26129	228.4
[M+Na-2H]-	493.22211	221.3
[M]+	472.24689	224.1
[M]-	472.24799	224.1

Literature stripe

Patent stripe