CID 95566196

1554485-48-1

Structural Information

Molecular Formula
C22H36O3
SMILES
CC(C)(CCCCCCCO)C1=CC(=C(C=C1)[C@H]2CCC[C@H](C2)O)O
InChI
InChI=1S/C22H36O3/c1-22(2,13-6-4-3-5-7-14-23)18-11-12-20(21(25)16-18)17-9-8-10-19(24)15-17/h11-12,16-17,19,23-25H,3-10,13-15H2,1-2H3/t17-,19+/m0/s1
InChIKey
CGEUPVXPOYJOQH-PKOBYXMFSA-N
Compound name
2-[(1S,3R)-3-hydroxycyclohexyl]-5-(9-hydroxy-2-methylnonan-2-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.26645 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.27373 190.1
[M+Na]+ 371.25567 191.7
[M-H]- 347.25917 190.9
[M+NH4]+ 366.30027 201.2
[M+K]+ 387.22961 186.4
[M+H-H2O]+ 331.26371 182.8
[M+HCOO]- 393.26465 201.8
[M+CH3COO]- 407.28030 209.7
[M+Na-2H]- 369.24112 188.4
[M]+ 348.26590 187.1
[M]- 348.26700 187.1
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.