CID 9976563

Grifolic acid

Structural Information

Molecular Formula
C23H32O4
SMILES
CC1=CC(=C(C(=C1C(=O)O)O)C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O
InChI
InChI=1S/C23H32O4/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-19-20(24)14-18(5)21(22(19)25)23(26)27/h8,10,12,14,24-25H,6-7,9,11,13H2,1-5H3,(H,26,27)/b16-10+,17-12+
InChIKey
QPIZDZGIXDKCRC-JTCWOHKRSA-N
Compound name
2,4-dihydroxy-6-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

87
Patents

372.23007 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.23735 193.5
[M+Na]+ 395.21929 197.4
[M-H]- 371.22279 192.1
[M+NH4]+ 390.26389 204.2
[M+K]+ 411.19323 191.8
[M+H-H2O]+ 355.22733 187.3
[M+HCOO]- 417.22827 206.5
[M+CH3COO]- 431.24392 217.3
[M+Na-2H]- 393.20474 185.4
[M]+ 372.22952 194.6
[M]- 372.23062 194.6
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

No patent data available for this compound.