PubChemLite - Einecs 286-671-2 (C37H38N2O3)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)C=CC(=C5)N(CC6=CC=CC=C6)C7CCCCC7

InChI

InChI=1S/C37H38N2O3/c1-3-38(4-2)28-19-21-32-35(24-28)41-34-22-20-29(23-33(34)37(32)31-18-12-11-17-30(31)36(40)42-37)39(27-15-9-6-10-16-27)25-26-13-7-5-8-14-26/h5,7-8,11-14,17-24,27H,3-4,6,9-10,15-16,25H2,1-2H3

InChIKey

MEMPWOSQQAPWBU-UHFFFAOYSA-N

Compound name

2'-[benzyl(cyclohexyl)amino]-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one

Related CIDs

2D Structure

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]+	559.29555	237.5
[M+Na]+	581.27749	239.5
[M-H]-	557.28099	252.2
[M+NH4]+	576.32209	244.6
[M+K]+	597.25143	235.9
[M+H-H2O]+	541.28553	223.3
[M+HCOO]-	603.28647	249.5
[M+CH3COO]-	617.30212	242.8
[M+Na-2H]-	579.26294	236.1
[M]+	558.28772	236.1
[M]-	558.28882	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.29555

237.5

[M+Na]+

581.27749

239.5

[M-H]-

557.28099

252.2

[M+NH4]+

576.32209

244.6

[M+K]+

597.25143

235.9

[M+H-H2O]+

541.28553

223.3

[M+HCOO]-

603.28647

249.5

[M+CH3COO]-

617.30212

242.8

[M+Na-2H]-

579.26294

236.1

[M]+

558.28772

236.1

[M]-

558.28882

236.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Einecs 286-671-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe