CID 109076

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

Structural Information

Molecular Formula
C32H40O4
SMILES
CC(C)(C)C1=CC(=C2C(=C3C=C(C(=O)C(=C3)C(C)(C)C)C(C)(C)C)C(=O)C2=O)C=C(C1=O)C(C)(C)C
InChI
InChI=1S/C32H40O4/c1-29(2,3)19-13-17(14-20(25(19)33)30(4,5)6)23-24(28(36)27(23)35)18-15-21(31(7,8)9)26(34)22(16-18)32(10,11)12/h13-16H,1-12H3
InChIKey
AZGREPHORDYXEK-UHFFFAOYSA-N
Compound name
3,4-bis(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclobutane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.29266 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.29994 213.9
[M+Na]+ 511.28188 221.2
[M-H]- 487.28538 224.0
[M+NH4]+ 506.32648 216.9
[M+K]+ 527.25582 219.9
[M+H-H2O]+ 471.28992 202.2
[M+HCOO]- 533.29086 225.6
[M+CH3COO]- 547.30651 247.7
[M+Na-2H]- 509.26733 212.0
[M]+ 488.29211 227.0
[M]- 488.29321 227.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.