PubChemLite - 2,5-cyclohexadien-1-one, 4,4',4''-(1,2,3-cyclopropanetriylidene)tris[2,6-bis(1,1-dimethylethyl)- (C45H60O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC(=C2C(=C3C=C(C(=O)C(=C3)C(C)(C)C)C(C)(C)C)C2=C4C=C(C(=O)C(=C4)C(C)(C)C)C(C)(C)C)C=C(C1=O)C(C)(C)C

InChI

InChI=1S/C45H60O3/c1-40(2,3)28-19-25(20-29(37(28)46)41(4,5)6)34-35(26-21-30(42(7,8)9)38(47)31(22-26)43(10,11)12)36(34)27-23-32(44(13,14)15)39(48)33(24-27)45(16,17)18/h19-24H,1-18H3

InChIKey

DRQQSZVENBAHIP-UHFFFAOYSA-N

Compound name

4-[2,3-bis(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclopropylidene]-2,6-ditert-butylcyclohexa-2,5-dien-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]+	649.46148	231.9
[M+Na]+	671.44342	237.2
[M-H]-	647.44692	243.5
[M+NH4]+	666.48802	230.9
[M+K]+	687.41736	232.5
[M+H-H2O]+	631.45146	225.9
[M+HCOO]-	693.45240	236.0
[M+CH3COO]-	707.46805	278.1
[M+Na-2H]-	669.42887	229.7
[M]+	648.45365	236.9
[M]-	648.45475	236.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

649.46148

231.9

[M+Na]+

671.44342

237.2

[M-H]-

647.44692

243.5

[M+NH4]+

666.48802

230.9

[M+K]+

687.41736

232.5

[M+H-H2O]+

631.45146

225.9

[M+HCOO]-

693.45240

236.0

[M+CH3COO]-

707.46805

278.1

[M+Na-2H]-

669.42887

229.7

[M]+

648.45365

236.9

[M]-

648.45475

236.9

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

2,5-cyclohexadien-1-one, 4,4',4''-(1,2,3-cyclopropanetriylidene)tris[2,6-bis(1,1-dimethylethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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