CID 10473216

(e,16s)-16-hydroxytricos-8-en-4,6,17,19-tetraynoic acid

Structural Information

Molecular Formula
C23H28O3
SMILES
CCCC#CC#C[C@H](CCCCCC/C=C/C#CC#CCCC(=O)O)O
InChI
InChI=1S/C23H28O3/c1-2-3-4-13-16-19-22(24)20-17-14-11-9-7-5-6-8-10-12-15-18-21-23(25)26/h5-6,22,24H,2-3,7,9,11,14,17-18,20-21H2,1H3,(H,25,26)/b6-5+/t22-/m1/s1
InChIKey
QGZIGGVDPDGDRQ-IOUFHMPJSA-N
Compound name
(E,16S)-16-hydroxytricos-8-en-4,6,17,19-tetraynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.20386 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.21114 171.5
[M+Na]+ 375.19308 176.1
[M-H]- 351.19658 174.5
[M+NH4]+ 370.23768 174.5
[M+K]+ 391.16702 173.1
[M+H-H2O]+ 335.20112 164.1
[M+HCOO]- 397.20206 170.8
[M+CH3COO]- 411.21771 246.8
[M+Na-2H]- 373.17853 167.5
[M]+ 352.20331 166.8
[M]- 352.20441 166.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.