CID 22337960

Schembl767213

Structural Information

Molecular Formula
C30H54O
SMILES
CC(C)(C)CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)CC(C)(C)C)O)C(C)(C)CC(C)(C)C
InChI
InChI=1S/C30H54O/c1-25(2,3)18-28(10,11)21-16-22(29(12,13)19-26(4,5)6)24(31)23(17-21)30(14,15)20-27(7,8)9/h16-17,31H,18-20H2,1-15H3
InChIKey
RQENCFYPRXZBDL-UHFFFAOYSA-N
Compound name
2,4,6-tris(2,4,4-trimethylpentan-2-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

103
Patents

430.41748 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.424756 205.5
[M+Na]+ 453.406698 208.9
[M-H]- 429.410204 207.1
[M+NH4]+ 448.451303 216.5
[M+K]+ 469.380638 206.2
[M+H-H2O]+ 413.414740 201.2
[M+HCOO]- 475.415681 212.6
[M+CH3COO]- 489.431331 238.2
[M+Na-2H]- 451.392146 208.5
[M]+ 430.41693142 210.5
[M]- 430.41802858 210.5
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