PubChemLite - 1(3h)-isobenzofuranone, 3-(4-(ethyl(4-methylphenyl)amino)-2-hydroxyphenyl)-3-(2-methoxy-4-methyl-5-(phenylamino)phenyl)-, sulfate (1:2) (C37H34N2O4)

Structural Information

Molecular Formula

SMILES

CCN(C1=CC=C(C=C1)C)C2=CC(=C(C=C2)C3(C4=CC=CC=C4C(=O)O3)C5=C(C=C(C(=C5)NC6=CC=CC=C6)C)OC)O

InChI

InChI=1S/C37H34N2O4/c1-5-39(27-17-15-24(2)16-18-27)28-19-20-31(34(40)22-28)37(30-14-10-9-13-29(30)36(41)43-37)32-23-33(25(3)21-35(32)42-4)38-26-11-7-6-8-12-26/h6-23,38,40H,5H2,1-4H3

InChIKey

BVNQFAZIVVBDPH-UHFFFAOYSA-N

Compound name

3-(5-anilino-2-methoxy-4-methylphenyl)-3-[4-(N-ethyl-4-methylanilino)-2-hydroxyphenyl]-2-benzofuran-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]+	571.25911	244.5
[M+Na]+	593.24105	250.1
[M-H]-	569.24455	261.5
[M+NH4]+	588.28565	249.9
[M+K]+	609.21499	245.6
[M+H-H2O]+	553.24909	231.1
[M+HCOO]-	615.25003	263.5
[M+CH3COO]-	629.26568	251.3
[M+Na-2H]-	591.22650	242.2
[M]+	570.25128	247.8
[M]-	570.25238	247.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.25911

244.5

[M+Na]+

593.24105

250.1

[M-H]-

569.24455

261.5

[M+NH4]+

588.28565

249.9

[M+K]+

609.21499

245.6

[M+H-H2O]+

553.24909

231.1

[M+HCOO]-

615.25003

263.5

[M+CH3COO]-

629.26568

251.3

[M+Na-2H]-

591.22650

242.2

[M]+

570.25128

247.8

[M]-

570.25238

247.8

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

1(3h)-isobenzofuranone, 3-(4-(ethyl(4-methylphenyl)amino)-2-hydroxyphenyl)-3-(2-methoxy-4-methyl-5-(phenylamino)phenyl)-, sulfate (1:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe