CID 188291

809-73-4

Structural Information

Molecular Formula
C30H42O2
SMILES
CC(C)(C)C1=CC(=CC=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C=C(C1=O)C(C)(C)C
InChI
InChI=1S/C30H42O2/c1-27(2,3)21-15-19(16-22(25(21)31)28(4,5)6)13-14-20-17-23(29(7,8)9)26(32)24(18-20)30(10,11)12/h13-18H,1-12H3
InChIKey
VEDXDZRQOYXKTL-UHFFFAOYSA-N
Compound name
2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)ethylidene]cyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

81
Patents

434.31848 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.325756 203.0
[M+Na]+ 457.307698 209.2
[M-H]- 433.311204 209.6
[M+NH4]+ 452.352303 214.4
[M+K]+ 473.281638 204.3
[M+H-H2O]+ 417.315740 197.3
[M+HCOO]- 479.316681 214.1
[M+CH3COO]- 493.332331 236.3
[M+Na-2H]- 455.293146 202.5
[M]+ 434.31793142 205.2
[M]- 434.31902858 205.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe