CID 10455625

16-hydroxy-18-bromo-8e,17e19z-tricosatrien-4,6-diynoic acid

Structural Information

Molecular Formula
C23H31BrO3
SMILES
CCC/C=C/C(=C\C(CCCCCC/C=C/C#CC#CCCC(=O)O)O)/Br
InChI
InChI=1S/C23H31BrO3/c1-2-3-14-17-21(24)20-22(25)18-15-12-10-8-6-4-5-7-9-11-13-16-19-23(26)27/h4-5,14,17,20,22,25H,2-3,6,8,10,12,15-16,18-19H2,1H3,(H,26,27)/b5-4+,17-14+,21-20+
InChIKey
OPRGCPSNLIJMIG-LSKPYBFKSA-N
Compound name
(8E,17E,19E)-18-bromo-16-hydroxytricosa-8,17,19-trien-4,6-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.14566 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.15294 191.6
[M+Na]+ 457.13488 199.9
[M-H]- 433.13838 189.5
[M+NH4]+ 452.17948 199.8
[M+K]+ 473.10882 186.9
[M+H-H2O]+ 417.14292 181.1
[M+HCOO]- 479.14386 197.8
[M+CH3COO]- 493.15951 231.9
[M+Na-2H]- 455.12033 186.9
[M]+ 434.14511 196.4
[M]- 434.14621 196.4
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.