CID 5933535

Nsc695836

Structural Information

Molecular Formula
C23H24O8S2
SMILES
C#C/C=C/CCCC/C=C/C#CC#CCCCC#CC#CC(COS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C23H24O8S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(31-33(27,28)29)22-30-32(24,25)26/h1,3-4,9-10,23H,5-8,15-17,22H2,(H,24,25,26)(H,27,28,29)/b4-3+,10-9+
InChIKey
GQUYGXMGQSYNKX-SCPMJEMWSA-N
Compound name
[(14E,20E)-1-sulfooxytricosa-14,20-dien-3,5,10,12,22-pentayn-2-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.09125 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.09853 159.4
[M+Na]+ 515.08047 161.9
[M-H]- 491.08397 162.6
[M+NH4]+ 510.12507 160.7
[M+K]+ 531.05441 161.4
[M+H-H2O]+ 475.08851 156.0
[M+HCOO]- 537.08945 157.9
[M+CH3COO]- 551.10510 252.3
[M+Na-2H]- 513.06592 156.3
[M]+ 492.09070 157.5
[M]- 492.09180 157.5
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.