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]+ 353.211136 171.5
[M+Na]+ 375.193078 176.1
[M-H]- 351.196584 174.5
[M+NH4]+ 370.237683 174.5
[M+K]+ 391.167018 173.1
[M+H-H2O]+ 335.201120 164.1
[M+HCOO]- 397.202061 170.8
[M+CH3COO]- 411.217711 246.8
[M+Na-2H]- 373.178526 167.5
[M]+ 352.20331142 166.8
[M]- 352.20440858 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.