PubChemLite - 34879-70-4 (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	295.3
[M+Na]+	887.59487	300.2
[M+NH4]+	882.63947	303.1
[M+K]+	903.56881	304.0
[M-H]-	863.59837	296.5
[M+Na-2H]-	885.58032	289.0
[M]+	864.60510	298.9
[M]-	864.60620	298.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

865.61293

295.3

[M+Na]+

887.59487

300.2

[M+NH4]+

882.63947

303.1

[M+K]+

903.56881

304.0

[M-H]-

863.59837

296.5

[M+Na-2H]-

885.58032

289.0

[M]+

864.60510

298.9

[M]-

864.60620

298.9

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

34879-70-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe