CID 110457

Einecs 248-621-8

Structural Information

Molecular Formula
C29H44O2
SMILES
CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)CC2=C(C=CC(=C2)C(C)(C)CC(C)(C)C)O
InChI
InChI=1S/C29H44O2/c1-26(2,3)18-28(7,8)22-11-13-24(30)20(16-22)15-21-17-23(12-14-25(21)31)29(9,10)19-27(4,5)6/h11-14,16-17,30-31H,15,18-19H2,1-10H3
InChIKey
NHKWEDRAPLIPAU-UHFFFAOYSA-N
Compound name
2-[[2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

26
Patents

424.33414 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.341416 208.0
[M+Na]+ 447.323358 212.3
[M-H]- 423.326864 211.6
[M+NH4]+ 442.367963 217.8
[M+K]+ 463.297298 207.7
[M+H-H2O]+ 407.331400 201.5
[M+HCOO]- 469.332341 218.2
[M+CH3COO]- 483.347991 231.3
[M+Na-2H]- 445.308806 209.3
[M]+ 424.33359142 211.0
[M]- 424.33468858 211.0
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

patents stripe