CID 96464

Spiro[1h-isoindole-1,9'-[9h]xanthen]-3(2h)-one, 3',6'-bis(diethylamino)-2-phenyl-

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(CC)CC)C5=CC=CC=C5C(=O)N3C6=CC=CC=C6

InChI

InChI=1S/C34H35N3O2/c1-5-35(6-2)25-18-20-29-31(22-25)39-32-23-26(36(7-3)8-4)19-21-30(32)34(29)28-17-13-12-16-27(28)33(38)37(34)24-14-10-9-11-15-24/h9-23H,5-8H2,1-4H3

InChIKey

IMYNRKANUSOMGU-UHFFFAOYSA-N

Compound name

3',6'-bis(diethylamino)-2-phenylspiro[isoindole-3,9'-xanthene]-1-one

Related CIDs

2D Structure

2
Annotation Hits: 1
References: 177
Patents: 517.27295 Da
Monoisotopic Mass: 7.0
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]+	518.28023	232.8
[M+Na]+	540.26217	238.6
[M-H]-	516.26567	244.7
[M+NH4]+	535.30677	243.0
[M+K]+	556.23611	233.2
[M+H-H2O]+	500.27021	219.2
[M+HCOO]-	562.27115	248.6
[M+CH3COO]-	576.28680	239.7
[M+Na-2H]-	538.24762	232.9
[M]+	517.27240	236.4
[M]-	517.27350	236.4

Literature stripe

Patent stripe