CID 6486

77-62-3

Structural Information

Molecular Formula
C29H40O2
SMILES
CC1=CC(=C(C(=C1)C2(CCCCC2)C)O)CC3=C(C(=CC(=C3)C)C4(CCCCC4)C)O
InChI
InChI=1S/C29H40O2/c1-20-15-22(26(30)24(17-20)28(3)11-7-5-8-12-28)19-23-16-21(2)18-25(27(23)31)29(4)13-9-6-10-14-29/h15-18,30-31H,5-14,19H2,1-4H3
InChIKey
PHXLONCQBNATSL-UHFFFAOYSA-N
Compound name
2-[[2-hydroxy-5-methyl-3-(1-methylcyclohexyl)phenyl]methyl]-4-methyl-6-(1-methylcyclohexyl)phenol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

9425
Patents

420.30283 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.31011 208.6
[M+Na]+ 443.29205 211.8
[M-H]- 419.29555 217.2
[M+NH4]+ 438.33665 221.0
[M+K]+ 459.26599 205.3
[M+H-H2O]+ 403.30009 198.5
[M+HCOO]- 465.30103 219.0
[M+CH3COO]- 479.31668 215.2
[M+Na-2H]- 441.27750 204.4
[M]+ 420.30228 201.1
[M]- 420.30338 201.1
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