PubChemLite - 54395-52-7 (C33H26N2O6)

Structural Information

Molecular Formula

SMILES

CC(C)(C1=CC=C(C=C1)OC2=CC3=C(C=C2)C(=O)N(C3=O)C)C4=CC=C(C=C4)OC5=CC6=C(C=C5)C(=O)N(C6=O)C

InChI

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

InChIKey

QXYUOZCGMWHVJB-UHFFFAOYSA-N

Compound name

2-methyl-5-[4-[2-[4-(2-methyl-1,3-dioxoisoindol-5-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]+	547.18638	235.8
[M+Na]+	569.16832	244.4
[M-H]-	545.17182	249.2
[M+NH4]+	564.21292	242.8
[M+K]+	585.14226	238.8
[M+H-H2O]+	529.17636	225.2
[M+HCOO]-	591.17730	250.5
[M+CH3COO]-	605.19295	243.5
[M+Na-2H]-	567.15377	230.9
[M]+	546.17855	241.6
[M]-	546.17965	241.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.18638

235.8

[M+Na]+

569.16832

244.4

[M-H]-

545.17182

249.2

[M+NH4]+

564.21292

242.8

[M+K]+

585.14226

238.8

[M+H-H2O]+

529.17636

225.2

[M+HCOO]-

591.17730

250.5

[M+CH3COO]-

605.19295

243.5

[M+Na-2H]-

567.15377

230.9

[M]+

546.17855

241.6

[M]-

546.17965

241.6

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

54395-52-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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