CID 127797

Irisoquin

Structural Information

Molecular Formula
C25H42O4
SMILES
CCCCCCCCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)OC)O
InChI
InChI=1S/C25H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)22(26)20-23(29-2)25(21)28/h20,27H,3-19H2,1-2H3
InChIKey
VOJSRSKBOJBZEK-UHFFFAOYSA-N
Compound name
2-hydroxy-5-methoxy-3-octadecylcyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.30832 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.31560 205.6
[M+Na]+ 429.29754 208.7
[M-H]- 405.30104 205.7
[M+NH4]+ 424.34214 216.4
[M+K]+ 445.27148 203.3
[M+H-H2O]+ 389.30558 197.5
[M+HCOO]- 451.30652 223.0
[M+CH3COO]- 465.32217 228.1
[M+Na-2H]- 427.28299 201.4
[M]+ 406.30777 214.0
[M]- 406.30887 214.0
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.