CID 23626635

Chembl253133

Structural Information

Molecular Formula
C23H36O3
SMILES
CC/C=C\C[C@H](CC/C=C\CCCCCCCC1=CC(=CC(=C1)O)O)O
InChI
InChI=1S/C23H36O3/c1-2-3-11-15-21(24)16-13-10-8-6-4-5-7-9-12-14-20-17-22(25)19-23(26)18-20/h3,8,10-11,17-19,21,24-26H,2,4-7,9,12-16H2,1H3/b10-8-,11-3-/t21-/m1/s1
InChIKey
VWQPNCPIVYGVMV-NYUKNHBNSA-N
Compound name
5-[(8Z,12S,14Z)-12-hydroxyheptadeca-8,14-dienyl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.26645 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.27373 195.6
[M+Na]+ 383.25567 197.8
[M-H]- 359.25917 193.1
[M+NH4]+ 378.30027 206.5
[M+K]+ 399.22961 190.8
[M+H-H2O]+ 343.26371 188.2
[M+HCOO]- 405.26465 210.9
[M+CH3COO]- 419.28030 212.0
[M+Na-2H]- 381.24112 192.2
[M]+ 360.26590 197.7
[M]- 360.26700 197.7
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.