CID 10001428

Diplyne c sulfate

Structural Information

Molecular Formula
C16H23BrO5S
SMILES
C(CCCCC#CC#CC(COS(=O)(=O)O)O)CCC/C=C/Br
InChI
InChI=1S/C16H23BrO5S/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,1-6,8,10,15H2,(H,19,20,21)/b14-12+
InChIKey
HZARHHWAEHHVPW-WYMLVPIESA-N
Compound name
[(E)-16-bromo-2-hydroxyhexadec-15-en-3,5-diynyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

406.04495 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.05223 181.2
[M+Na]+ 429.03417 191.2
[M-H]- 405.03767 180.7
[M+NH4]+ 424.07877 190.7
[M+K]+ 445.00811 181.0
[M+H-H2O]+ 389.04221 171.5
[M+HCOO]- 451.04315 186.0
[M+CH3COO]- 465.05880 224.7
[M+Na-2H]- 427.01962 179.6
[M]+ 406.04440 188.7
[M]- 406.04550 188.7
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.