CID 9874426

Neogrifolin

Structural Information

Molecular Formula
C22H32O2
SMILES
CC1=CC(=CC(=C1C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O)O
InChI
InChI=1S/C22H32O2/c1-16(2)8-6-9-17(3)10-7-11-18(4)12-13-21-19(5)14-20(23)15-22(21)24/h8,10,12,14-15,23-24H,6-7,9,11,13H2,1-5H3/b17-10+,18-12+
InChIKey
JWDIUXFSIWOGDP-VZRGJMDUSA-N
Compound name
5-methyl-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

36
Patents

328.24023 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.24751 185.4
[M+Na]+ 351.22945 189.6
[M-H]- 327.23295 185.3
[M+NH4]+ 346.27405 198.7
[M+K]+ 367.20339 183.6
[M+H-H2O]+ 311.23749 179.1
[M+HCOO]- 373.23843 200.7
[M+CH3COO]- 387.25408 211.0
[M+Na-2H]- 349.21490 180.0
[M]+ 328.23968 186.1
[M]- 328.24078 186.1
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