CID 139596782

Ns00009599

Structural Information

Molecular Formula
C21H26O3
SMILES
CC1CC(CC(C1)(C2=CC=C(C=C2)O)C3=CC(=C(C=C3)O)O)(C)C
InChI
InChI=1S/C21H26O3/c1-14-11-20(2,3)13-21(12-14,15-4-7-17(22)8-5-15)16-6-9-18(23)19(24)10-16/h4-10,14,22-24H,11-13H2,1-3H3
InChIKey
QKHJWZGRUIUQII-UHFFFAOYSA-N
Compound name
4-[1-(4-hydroxyphenyl)-3,3,5-trimethylcyclohexyl]benzene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

326.1882 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.195476 179.1
[M+Na]+ 349.177418 186.2
[M-H]- 325.180924 185.3
[M+NH4]+ 344.222023 195.4
[M+K]+ 365.151358 180.9
[M+H-H2O]+ 309.185460 172.0
[M+HCOO]- 371.186401 194.2
[M+CH3COO]- 385.202051 204.1
[M+Na-2H]- 347.162866 180.4
[M]+ 326.18765142 175.4
[M]- 326.18874858 175.4
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

patents stripe