CID 23426752

15-hydroxy-1-(2,4,6-trihydroxyphenyl)-5z,8z,11z,13e,17z-eicosapentaen-1-one

Structural Information

Molecular Formula
C26H34O5
SMILES
CC/C=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)C1=C(C=C(C=C1O)O)O)O
InChI
InChI=1S/C26H34O5/c1-2-3-13-16-21(27)17-14-11-9-7-5-4-6-8-10-12-15-18-23(29)26-24(30)19-22(28)20-25(26)31/h3-5,8-11,13-14,17,19-21,27-28,30-31H,2,6-7,12,15-16,18H2,1H3/b5-4-,10-8-,11-9-,13-3-,17-14+/t21-/m0/s1
InChIKey
UDCSJICRFCCATA-FHCKYKOSSA-N
Compound name
(5Z,8Z,11Z,13E,15S,17Z)-15-hydroxy-1-(2,4,6-trihydroxyphenyl)icosa-5,8,11,13,17-pentaen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.24063 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.24791 208.8
[M+Na]+ 449.22985 211.0
[M-H]- 425.23335 204.9
[M+NH4]+ 444.27445 216.1
[M+K]+ 465.20379 202.1
[M+H-H2O]+ 409.23789 201.4
[M+HCOO]- 471.23883 221.8
[M+CH3COO]- 485.25448 220.3
[M+Na-2H]- 447.21530 201.9
[M]+ 426.24008 209.7
[M]- 426.24118 209.7
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

No patent data available for this compound.