1h-isoindole-1,3(2h)-dione, 4,4'-[(1-methylethylidene)bis(4,1-phenyleneoxy)]bis[2-methyl- (C33H26N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC=C(C=C1)OC2=CC=CC3=C2C(=O)N(C3=O)C)C4=CC=C(C=C4)OC5=CC=CC6=C5C(=O)N(C6=O)C

InChI

InChI=1S/C33H26N2O6/c1-33(2,19-11-15-21(16-12-19)40-25-9-5-7-23-27(25)31(38)34(3)29(23)36)20-13-17-22(18-14-20)41-26-10-6-8-24-28(26)32(39)35(4)30(24)37/h5-18H,1-4H3

InChIKey

YNXLQLKLFXTKDM-UHFFFAOYSA-N

Compound name

2-methyl-4-[4-[2-[4-(2-methyl-1,3-dioxoisoindol-4-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione

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]+	547.186376	235.8
[M+Na]+	569.168318	244.4
[M-H]-	545.171824	249.2
[M+NH4]+	564.212923	242.8
[M+K]+	585.142258	238.8
[M+H-H2O]+	529.176360	225.2
[M+HCOO]-	591.177301	250.5
[M+CH3COO]-	605.192951	243.5
[M+Na-2H]-	567.153766	230.9
[M]+	546.17855142	241.6
[M]-	546.17964858	241.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.186376

235.8

[M+Na]+

569.168318

244.4

[M-H]-

545.171824

249.2

[M+NH4]+

564.212923

242.8

[M+K]+

585.142258

238.8

[M+H-H2O]+

529.176360

225.2

[M+HCOO]-

591.177301

250.5

[M+CH3COO]-

605.192951

243.5

[M+Na-2H]-

567.153766

230.9

[M]+

546.17855142

241.6

[M]-

546.17964858

241.6

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

1h-isoindole-1,3(2h)-dione, 4,4'-[(1-methylethylidene)bis(4,1-phenyleneoxy)]bis[2-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe