CID 6475682

Sorgoleone

Structural Information

Molecular Formula
C22H30O4
SMILES
COC1=CC(=O)C(=C(C1=O)CCCCCCC/C=C\C/C=C\CC=C)O
InChI
InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5-,9-8-
InChIKey
FGWRUVXUQWGLOX-AFJQJTPPSA-N
Compound name
2-hydroxy-5-methoxy-3-[(8Z,11Z)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

32
References

404
Patents

358.21442 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.221696 187.7
[M+Na]+ 381.203638 193.1
[M-H]- 357.207144 188.6
[M+NH4]+ 376.248243 200.4
[M+K]+ 397.177578 186.7
[M+H-H2O]+ 341.211680 180.5
[M+HCOO]- 403.212621 206.8
[M+CH3COO]- 417.228271 215.8
[M+Na-2H]- 379.189086 185.2
[M]+ 358.21387142 192.7
[M]- 358.21496858 192.7
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