CID 44575488

1-sulfoquinovosylglycerol

Structural Information

Molecular Formula
C9H18O10S
SMILES
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H](CO)O)O)O)O)S(=O)(=O)O
InChI
InChI=1S/C9H18O10S/c10-1-4(11)2-18-9-8(14)7(13)6(12)5(19-9)3-20(15,16)17/h4-14H,1-3H2,(H,15,16,17)/t4-,5-,6-,7+,8-,9+/m1/s1
InChIKey
JTXHNMDHGMNPEG-NZJLWHDDSA-N
Compound name
[(2S,3S,4S,5R,6S)-6-[(2R)-2,3-dihydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.06207 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.06935 161.6
[M+Na]+ 341.05129 164.9
[M-H]- 317.05479 156.9
[M+NH4]+ 336.09589 170.4
[M+K]+ 357.02523 164.1
[M+H-H2O]+ 301.05933 156.4
[M+HCOO]- 363.06027 166.2
[M+CH3COO]- 377.07592 190.2
[M+Na-2H]- 339.03674 161.5
[M]+ 318.06152 162.4
[M]- 318.06262 162.4
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.