PubChemLite - 2,5-cyclohexadien-1-one, 4,4',4'',4'''-(1,2,3,4-cyclobutanetetraylidene)tetrakis(2,6-bis(1,1-dimethylethyl)- (C60H80O4)

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)C(=C4C=C(C(=O)C(=C4)C(C)(C)C)C(C)(C)C)C2=C5C=C(C(=O)C(=C5)C(C)(C)C)C(C)(C)C)C=C(C1=O)C(C)(C)C

InChI

InChI=1S/C60H80O4/c1-53(2,3)37-25-33(26-38(49(37)61)54(4,5)6)45-46(34-27-39(55(7,8)9)50(62)40(28-34)56(10,11)12)48(36-31-43(59(19,20)21)52(64)44(32-36)60(22,23)24)47(45)35-29-41(57(13,14)15)51(63)42(30-35)58(16,17)18/h25-32H,1-24H3

InChIKey

QNGILZGRCMQQCY-UHFFFAOYSA-N

Compound name

2,6-ditert-butyl-4-[2,3,4-tris(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclobutylidene]cyclohexa-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]+	865.61293	278.2
[M+Na]+	887.59487	277.2
[M-H]-	863.59837	289.4
[M+NH4]+	882.63947	271.8
[M+K]+	903.56881	278.7
[M+H-H2O]+	847.60291	264.9
[M+HCOO]-	909.60385	294.3
[M+CH3COO]-	923.61950	316.2
[M+Na-2H]-	885.58032	273.6
[M]+	864.60510	286.7
[M]-	864.60620	286.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

865.61293

278.2

[M+Na]+

887.59487

277.2

[M-H]-

863.59837

289.4

[M+NH4]+

882.63947

271.8

[M+K]+

903.56881

278.7

[M+H-H2O]+

847.60291

264.9

[M+HCOO]-

909.60385

294.3

[M+CH3COO]-

923.61950

316.2

[M+Na-2H]-

885.58032

273.6

[M]+

864.60510

286.7

[M]-

864.60620

286.7

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'',4'''-(1,2,3,4-cyclobutanetetraylidene)tetrakis(2,6-bis(1,1-dimethylethyl)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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