CID 125835

70434-82-1

Structural Information

Molecular Formula
C21H34O2
SMILES
CCCCCCC(C)(C)C1=CC(=C(C=C1)[C@@H]2CCC[C@@H](C2)O)O
InChI
InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)15-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3/t16-,18+/m1/s1
InChIKey
ZWWRREXSUJTKNN-AEFFLSMTSA-N
Compound name
2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phenol
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

26
References

139
Patents

318.2559 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.263176 182.3
[M+Na]+ 341.245118 185.0
[M-H]- 317.248624 184.7
[M+NH4]+ 336.289723 195.5
[M+K]+ 357.219058 180.1
[M+H-H2O]+ 301.253160 175.2
[M+HCOO]- 363.254101 195.7
[M+CH3COO]- 377.269751 207.0
[M+Na-2H]- 339.230566 181.4
[M]+ 318.25535142 179.4
[M]- 318.25644858 179.4
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