CID 171121144

Sqge(16:0/0:0)

Structural Information

Molecular Formula
C25H50O10S
SMILES
CCCCCCCCCCCCCCCCOC[C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)O
InChI
InChI=1S/C25H50O10S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-33-17-20(26)18-34-25-24(29)23(28)22(27)21(35-25)19-36(30,31)32/h20-29H,2-19H2,1H3,(H,30,31,32)/t20-,21-,22-,23+,24-,25+/m1/s1
InChIKey
LZOLYUOJBKIVHC-QRCODTGVSA-N
Compound name
[(2S,3S,4S,5R,6S)-6-[(2R)-3-hexadecoxy-2-hydroxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.31244 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.31972 226.7
[M+Na]+ 565.30166 223.4
[M-H]- 541.30516 223.0
[M+NH4]+ 560.34626 227.3
[M+K]+ 581.27560 220.7
[M+H-H2O]+ 525.30970 218.9
[M+HCOO]- 587.31064 245.1
[M+CH3COO]- 601.32629 238.2
[M+Na-2H]- 563.28711 220.7
[M]+ 542.31189 230.2
[M]- 542.31299 230.2
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.