CID 9976563

Grifolate

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
1
Annotation Hits

13
References

86
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

literature stripe

Patent stripe

patents stripe