CID 101949527

5-ethoxysorgoleone 358

Structural Information

Molecular Formula
C23H32O4
SMILES
CCOC1=CC(=O)C(=C(C1=O)CCCCCCC/C=C/C/C=C/CC=C)O
InChI
InChI=1S/C23H32O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)20(24)18-21(23(19)26)27-4-2/h3,6-7,9-10,18,25H,1,4-5,8,11-17H2,2H3/b7-6+,10-9+
InChIKey
TZHMUUDTNYTFMW-AVQMFFATSA-N
Compound name
5-ethoxy-2-hydroxy-3-[(8E,11E)-pentadeca-8,11,14-trienyl]cyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.23007 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.23735 192.1
[M+Na]+ 395.21929 197.1
[M-H]- 371.22279 192.9
[M+NH4]+ 390.26389 204.3
[M+K]+ 411.19323 190.4
[M+H-H2O]+ 355.22733 184.8
[M+HCOO]- 417.22827 210.8
[M+CH3COO]- 431.24392 218.8
[M+Na-2H]- 393.20474 189.1
[M]+ 372.22952 197.5
[M]- 372.23062 197.5
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

No patent data available for this compound.