70516-41-5 (C34H34N2O3)

Structural Information

Molecular Formula

SMILES

CCN(CCC(C)C)C1=CC2=C(C=C1)C3(C4=CC=CC=C4C(=O)O3)C5=C(O2)C=C(C(=C5)NC6=CC=CC=C6)C

InChI

InChI=1S/C34H34N2O3/c1-5-36(18-17-22(2)3)25-15-16-28-32(20-25)38-31-19-23(4)30(35-24-11-7-6-8-12-24)21-29(31)34(28)27-14-10-9-13-26(27)33(37)39-34/h6-16,19-22,35H,5,17-18H2,1-4H3

InChIKey

HUSIBQLZEMMTCQ-UHFFFAOYSA-N

Compound name

2'-anilino-6'-[ethyl(3-methylbutyl)amino]-3'-methylspiro[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]+	519.26424	232.4
[M+Na]+	541.24618	238.1
[M-H]-	517.24968	245.1
[M+NH4]+	536.29078	242.0
[M+K]+	557.22012	234.2
[M+H-H2O]+	501.25422	220.5
[M+HCOO]-	563.25516	247.3
[M+CH3COO]-	577.27081	239.5
[M+Na-2H]-	539.23163	232.7
[M]+	518.25641	236.1
[M]-	518.25751	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.26424

232.4

[M+Na]+

541.24618

238.1

[M-H]-

517.24968

245.1

[M+NH4]+

536.29078

242.0

[M+K]+

557.22012

234.2

[M+H-H2O]+

501.25422

220.5

[M+HCOO]-

563.25516

247.3

[M+CH3COO]-

577.27081

239.5

[M+Na-2H]-

539.23163

232.7

[M]+

518.25641

236.1

[M]-

518.25751

236.1

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

70516-41-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe