CID 10046723

Chembl468667

Structural Information

Molecular Formula
C16H19BrO5S
SMILES
C(CCCC#CC#CC(COS(=O)(=O)O)O)CCC#C/C=C/Br
InChI
InChI=1S/C16H19BrO5S/c17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(18)15-22-23(19,20)21/h12,14,16,18H,1-6,15H2,(H,19,20,21)/b14-12+
InChIKey
JLXWOPVXQDFJGS-WYMLVPIESA-N
Compound name
[(E)-16-bromo-2-hydroxyhexadec-15-en-3,5,13-triynyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.01367 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.02095 180.5
[M+Na]+ 425.00289 189.2
[M-H]- 401.00639 182.2
[M+NH4]+ 420.04749 186.8
[M+K]+ 440.97683 182.5
[M+H-H2O]+ 385.01093 171.7
[M+HCOO]- 447.01187 182.7
[M+CH3COO]- 461.02752 236.6
[M+Na-2H]- 422.98834 177.6
[M]+ 402.01312 181.8
[M]- 402.01422 181.8
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.