CID 23626633

Chembl253132

Structural Information

Molecular Formula
C23H38O3
SMILES
CCCCCC[C@@H](C/C=C\CCCCCCCC1=CC(=CC(=C1)O)O)O
InChI
InChI=1S/C23H38O3/c1-2-3-4-12-15-21(24)16-13-10-8-6-5-7-9-11-14-20-17-22(25)19-23(26)18-20/h10,13,17-19,21,24-26H,2-9,11-12,14-16H2,1H3/b13-10-/t21-/m0/s1
InChIKey
QKJHTDPOTJRZOH-DGDFFNOKSA-N
Compound name
5-[(Z,11S)-11-hydroxyheptadec-8-enyl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.2821 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.28938 196.8
[M+Na]+ 385.27132 198.6
[M-H]- 361.27482 194.2
[M+NH4]+ 380.31592 207.6
[M+K]+ 401.24526 192.2
[M+H-H2O]+ 345.27936 189.2
[M+HCOO]- 407.28030 211.8
[M+CH3COO]- 421.29595 213.4
[M+Na-2H]- 383.25677 193.3
[M]+ 362.28155 199.7
[M]- 362.28265 199.7
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.