CID 6449999

Cannabigerolic acid

Structural Information

Molecular Formula
C22H32O4
SMILES
CCCCCC1=CC(=C(C(=C1C(=O)O)O)C/C=C(\C)/CCC=C(C)C)O
InChI
InChI=1S/C22H32O4/c1-5-6-7-11-17-14-19(23)18(21(24)20(17)22(25)26)13-12-16(4)10-8-9-15(2)3/h9,12,14,23-24H,5-8,10-11,13H2,1-4H3,(H,25,26)/b16-12+
InChIKey
SEEZIOZEUUMJME-FOWTUZBSSA-N
Compound name
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

39
References

6359
Patents

360.23007 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.23735 192.4
[M+Na]+ 383.21929 200.8
[M+NH4]+ 378.26389 195.9
[M+K]+ 399.19323 195.7
[M-H]- 359.22279 190.5
[M+Na-2H]- 381.20474 191.8
[M]+ 360.22952 192.6
[M]- 360.23062 192.6
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