CID 6473794

18:1,16:0 sulfoglycolipid

Structural Information

Molecular Formula
C43H80O12S
SMILES
CCCCCCCCCCCCCCCC(=O)OC(CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CS(=O)(=O)O)O)O)O)COC(=O)CCCCCCC/C=C/CCCCCCCC
InChI
InChI=1S/C43H80O12S/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(44)52-33-36(34-53-43-42(48)41(47)40(46)37(55-43)35-56(49,50)51)54-39(45)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,36-37,40-43,46-48H,3-16,19-35H2,1-2H3,(H,49,50,51)/b18-17+/t36?,37-,40-,41+,42-,43+/m1/s1
InChIKey
VJQXBJRSFHAPJG-PCXQGXQKSA-N
Compound name
[(2S,3S,4S,5R,6S)-6-[2-hexadecanoyloxy-3-[(E)-octadec-9-enoyl]oxypropoxy]-3,4,5-trihydroxyoxan-2-yl]methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

820.53705 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.54433 295.6
[M+Na]+ 843.52627 294.1
[M-H]- 819.52977 287.4
[M+NH4]+ 838.57087 298.7
[M+K]+ 859.50021 298.3
[M+H-H2O]+ 803.53431 293.1
[M+HCOO]- 865.53525 301.0
[M+CH3COO]- 879.55090 291.2
[M+Na-2H]- 841.51172 272.5
[M]+ 820.53650 297.0
[M]- 820.53760 297.0
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.