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

289
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

literature stripe

Patent stripe

patents stripe