CID 89949

Abn-cbd

Structural Information

Molecular Formula
C21H30O2
SMILES
CCCCCC1=C(C(=CC(=C1)O)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C
InChI
InChI=1S/C21H30O2/c1-5-6-7-8-16-12-17(22)13-20(23)21(16)19-11-15(4)9-10-18(19)14(2)3/h11-13,18-19,22-23H,2,5-10H2,1,3-4H3/t18-,19+/m0/s1
InChIKey
YWEZXUNAYVCODW-RBUKOAKNSA-N
Compound name
4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

40
References

170
Patents

314.22458 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.231856 178.8
[M+Na]+ 337.213798 184.1
[M-H]- 313.217304 182.3
[M+NH4]+ 332.258403 192.7
[M+K]+ 353.187738 178.5
[M+H-H2O]+ 297.221840 171.9
[M+HCOO]- 359.222781 194.5
[M+CH3COO]- 373.238431 208.8
[M+Na-2H]- 335.199246 175.6
[M]+ 314.22403142 177.4
[M]- 314.22512858 177.4
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