CID 160570

Cannabidiolic acid

Structural Information

Molecular Formula
C22H30O4
SMILES
CCCCCC1=CC(=C(C(=C1C(=O)O)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O
InChI
InChI=1S/C22H30O4/c1-5-6-7-8-15-12-18(23)20(21(24)19(15)22(25)26)17-11-14(4)9-10-16(17)13(2)3/h11-12,16-17,23-24H,2,5-10H2,1,3-4H3,(H,25,26)/t16-,17+/m0/s1
InChIKey
WVOLTBSCXRRQFR-DLBZAZTESA-N
Compound name
2,4-dihydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

114
References

16017
Patents

358.21442 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.22170 187.6
[M+Na]+ 381.20364 192.5
[M-H]- 357.20714 189.9
[M+NH4]+ 376.24824 198.8
[M+K]+ 397.17758 187.4
[M+H-H2O]+ 341.21168 180.7
[M+HCOO]- 403.21262 200.9
[M+CH3COO]- 417.22827 215.4
[M+Na-2H]- 379.18909 181.7
[M]+ 358.21387 186.7
[M]- 358.21497 186.7
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