CID 20507719

Panosialin b

Structural Information

Molecular Formula
C21H36O8S2
SMILES
CCCCCCCCCCCCCCCC1=CC(=CC(=C1)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C21H36O8S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-16-20(28-30(22,23)24)18-21(17-19)29-31(25,26)27/h16-18H,2-15H2,1H3,(H,22,23,24)(H,25,26,27)
InChIKey
USQVRFZEIYYKND-UHFFFAOYSA-N
Compound name
(3-pentadecyl-5-sulfooxyphenyl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

480.18515 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.192426 211.6
[M+Na]+ 503.174368 213.5
[M-H]- 479.177874 209.7
[M+NH4]+ 498.218973 217.9
[M+K]+ 519.148308 207.6
[M+H-H2O]+ 463.182410 203.5
[M+HCOO]- 525.183351 217.6
[M+CH3COO]- 539.199001 226.4
[M+Na-2H]- 501.159816 211.2
[M]+ 480.18460142 222.5
[M]- 480.18569858 222.5
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

patents stripe