PubChemLite - (3e)-3-[5,7-bis(1,1-dimethylethyl)-2-oxo-3(2h)-benzofuranylidene]-5,7-bis(1,1-dimethylethyl)-2(3h)-benzofuranone (C32H40O4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC\2=C(C(=C1)C(C)(C)C)OC(=O)/C2=C/3\C4=C(C(=CC(=C4)C(C)(C)C)C(C)(C)C)OC3=O

InChI

InChI=1S/C32H40O4/c1-29(2,3)17-13-19-23(27(33)35-25(19)21(15-17)31(7,8)9)24-20-14-18(30(4,5)6)16-22(32(10,11)12)26(20)36-28(24)34/h13-16H,1-12H3/b24-23+

InChIKey

AUNZRGZQGXZRRP-WCWDXBQESA-N

Compound name

(3E)-5,7-ditert-butyl-3-(5,7-ditert-butyl-2-oxo-1-benzofuran-3-ylidene)-1-benzofuran-2-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]+	489.29994	221.6
[M+Na]+	511.28188	229.8
[M-H]-	487.28538	232.2
[M+NH4]+	506.32648	233.7
[M+K]+	527.25582	227.8
[M+H-H2O]+	471.28992	219.1
[M+HCOO]-	533.29086	230.8
[M+CH3COO]-	547.30651	246.2
[M+Na-2H]-	509.26733	222.0
[M]+	488.29211	228.7
[M]-	488.29321	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.29994

221.6

[M+Na]+

511.28188

229.8

[M-H]-

487.28538

232.2

[M+NH4]+

506.32648

233.7

[M+K]+

527.25582

227.8

[M+H-H2O]+

471.28992

219.1

[M+HCOO]-

533.29086

230.8

[M+CH3COO]-

547.30651

246.2

[M+Na-2H]-

509.26733

222.0

[M]+

488.29211

228.7

[M]-

488.29321

228.7

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

(3e)-3-[5,7-bis(1,1-dimethylethyl)-2-oxo-3(2h)-benzofuranylidene]-5,7-bis(1,1-dimethylethyl)-2(3h)-benzofuranone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe