PubChemLite - 2,4-pentanedione, 3-[bis[3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene]cyclopropylidene]- (C36H46O4)

Structural Information

Molecular Formula

SMILES

CC(=O)C(=C1C(=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C1=C3C=C(C(=O)C(=C3)C(C)(C)C)C(C)(C)C)C(=O)C

InChI

InChI=1S/C36H46O4/c1-19(37)27(20(2)38)30-28(21-15-23(33(3,4)5)31(39)24(16-21)34(6,7)8)29(30)22-17-25(35(9,10)11)32(40)26(18-22)36(12,13)14/h15-18H,1-14H3

InChIKey

BYEOJXWRIUWHMD-UHFFFAOYSA-N

Compound name

3-[2,3-bis(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclopropylidene]pentane-2,4-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]+	543.34688	208.9
[M+Na]+	565.32882	214.9
[M-H]-	541.33232	218.4
[M+NH4]+	560.37342	211.4
[M+K]+	581.30276	209.9
[M+H-H2O]+	525.33686	204.2
[M+HCOO]-	587.33780	216.8
[M+CH3COO]-	601.35345	258.1
[M+Na-2H]-	563.31427	204.5
[M]+	542.33905	214.4
[M]-	542.34015	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.34688

208.9

[M+Na]+

565.32882

214.9

[M-H]-

541.33232

218.4

[M+NH4]+

560.37342

211.4

[M+K]+

581.30276

209.9

[M+H-H2O]+

525.33686

204.2

[M+HCOO]-

587.33780

216.8

[M+CH3COO]-

601.35345

258.1

[M+Na-2H]-

563.31427

204.5

[M]+

542.33905

214.4

[M]-

542.34015

214.4

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

2,4-pentanedione, 3-[bis[3,5-bis(1,1-dimethylethyl)-4-oxo-2,5-cyclohexadien-1-ylidene]cyclopropylidene]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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