CID 95549496

1554485-44-7

Structural Information

Molecular Formula
C21H34O3
SMILES
CC(C)(CCCCCCO)C1=CC(=C(C=C1)[C@H]2CCC[C@H](C2)O)O
InChI
InChI=1S/C21H34O3/c1-21(2,12-5-3-4-6-13-22)17-10-11-19(20(24)15-17)16-8-7-9-18(23)14-16/h10-11,15-16,18,22-24H,3-9,12-14H2,1-2H3/t16-,18+/m0/s1
InChIKey
OVDBRQAUSFGKDW-FUHWJXTLSA-N
Compound name
2-[(1S,3R)-3-hydroxycyclohexyl]-5-(8-hydroxy-2-methyloctan-2-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.2508 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.25808 185.7
[M+Na]+ 357.24002 187.8
[M-H]- 333.24352 186.7
[M+NH4]+ 352.28462 197.4
[M+K]+ 373.21396 182.7
[M+H-H2O]+ 317.24806 178.7
[M+HCOO]- 379.24900 197.7
[M+CH3COO]- 393.26465 206.7
[M+Na-2H]- 355.22547 184.5
[M]+ 334.25025 182.4
[M]- 334.25135 182.4
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

No patent data available for this compound.