CID 49873141

5-heptyl-2-[(1r,6r)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol

Structural Information

Molecular Formula
C23H34O2
SMILES
CCCCCCCC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O
InChI
InChI=1S/C23H34O2/c1-5-6-7-8-9-10-18-14-21(24)23(22(25)15-18)20-13-17(4)11-12-19(20)16(2)3/h13-15,19-20,24-25H,2,5-12H2,1,3-4H3/t19-,20+/m0/s1
InChIKey
GGHRHCGOMWNLCE-VQTJNVASSA-N
Compound name
5-heptyl-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

1
References

285
Patents

342.2559 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.26318 187.9
[M+Na]+ 365.24512 192.2
[M-H]- 341.24862 191.0
[M+NH4]+ 360.28972 200.6
[M+K]+ 381.21906 186.2
[M+H-H2O]+ 325.25316 180.5
[M+HCOO]- 387.25410 202.8
[M+CH3COO]- 401.26975 214.7
[M+Na-2H]- 363.23057 183.5
[M]+ 342.25535 187.1
[M]- 342.25645 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

patents stripe