CID 96613

4359-97-1

Structural Information

Molecular Formula
C29H42O2
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C
InChI
InChI=1S/C29H42O2/c1-26(2,3)20-14-18(15-21(24(20)30)27(4,5)6)13-19-16-22(28(7,8)9)25(31)23(17-19)29(10,11)12/h13-17,30H,1-12H3
InChIKey
HRLDHROCDBYHAU-UHFFFAOYSA-N
Compound name
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]cyclohexa-2,5-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

735
Patents

422.31848 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.32576 202.3
[M+Na]+ 445.30770 208.8
[M-H]- 421.31120 208.0
[M+NH4]+ 440.35230 213.7
[M+K]+ 461.28164 204.3
[M+H-H2O]+ 405.31574 196.6
[M+HCOO]- 467.31668 213.2
[M+CH3COO]- 481.33233 233.0
[M+Na-2H]- 443.29315 202.5
[M]+ 422.31793 205.1
[M]- 422.31903 205.1
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