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

27
Patents

424.33414 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.34142 208.0
[M+Na]+ 447.32336 212.3
[M-H]- 423.32686 211.6
[M+NH4]+ 442.36796 217.8
[M+K]+ 463.29730 207.7
[M+H-H2O]+ 407.33140 201.5
[M+HCOO]- 469.33234 218.2
[M+CH3COO]- 483.34799 231.3
[M+Na-2H]- 445.30881 209.3
[M]+ 424.33359 211.0
[M]- 424.33469 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