CID 56935830

Ethyl 16-hydroxy-18-bromo-8e,17e19z-tricosatrien-4,6-diynoate

Structural Information

Molecular Formula
C25H35BrO3
SMILES
CCC/C=C\C(=C/C(CCCCCC/C=C/C#CC#CCCC(=O)OCC)O)\Br
InChI
InChI=1S/C25H35BrO3/c1-3-5-16-19-23(26)22-24(27)20-17-14-12-10-8-6-7-9-11-13-15-18-21-25(28)29-4-2/h6-7,16,19,22,24,27H,3-5,8,10,12,14,17-18,20-21H2,1-2H3/b7-6+,19-16-,23-22+
InChIKey
PREFNHDXWDEDCP-KBAUWEJJSA-N
Compound name
ethyl (8E,17E,19Z)-18-bromo-16-hydroxytricosa-8,17,19-trien-4,6-diynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.17697 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.18425 195.1
[M+Na]+ 485.16619 203.3
[M-H]- 461.16969 193.6
[M+NH4]+ 480.21079 203.1
[M+K]+ 501.14013 190.4
[M+H-H2O]+ 445.17423 184.4
[M+HCOO]- 507.17517 201.9
[M+CH3COO]- 521.19082 236.4
[M+Na-2H]- 483.15164 190.3
[M]+ 462.17642 201.5
[M]- 462.17752 201.5
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.