CID 140883953

5-hexyl-2-[(1r,6r)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl]-1,3-benzenediol

Structural Information

Molecular Formula
C22H32O2
SMILES
CCCCCCC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O
InChI
InChI=1S/C22H32O2/c1-5-6-7-8-9-17-13-20(23)22(21(24)14-17)19-12-16(4)10-11-18(19)15(2)3/h12-14,18-19,23-24H,2,5-11H2,1,3-4H3/t18-,19+/m0/s1
InChIKey
HAKUWGCTBUVNJQ-RBUKOAKNSA-N
Compound name
5-hexyl-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

328.24023 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.24751 183.4
[M+Na]+ 351.22945 188.1
[M-H]- 327.23295 186.7
[M+NH4]+ 346.27405 196.7
[M+K]+ 367.20339 182.3
[M+H-H2O]+ 311.23749 176.2
[M+HCOO]- 373.23843 198.7
[M+CH3COO]- 387.25408 211.8
[M+Na-2H]- 349.21490 179.6
[M]+ 328.23968 182.2
[M]- 328.24078 182.2
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