CID 49791940

Sulfatide(1-)

Structural Information

Molecular Formula
C25H47NO11S
SMILES
CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)NC=O)O
InChI
InChI=1S/C25H47NO11S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20(29)19(26-18-28)17-35-25-23(31)24(37-38(32,33)34)22(30)21(16-27)36-25/h14-15,18-25,27,29-31H,2-13,16-17H2,1H3,(H,26,28)(H,32,33,34)/b15-14+/t19-,20+,21+,22-,23+,24-,25+/m0/s1
InChIKey
QHNYFRGQSUELIQ-HLVARGHRSA-N
Compound name
[(2R,3R,4S,5S,6R)-2-[(E,2S,3R)-2-formamido-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.287 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.29428 234.0
[M+Na]+ 592.27622 234.9
[M-H]- 568.27972 231.0
[M+NH4]+ 587.32082 231.7
[M+K]+ 608.25016 231.1
[M+H-H2O]+ 552.28426 230.5
[M+HCOO]- 614.28520 244.5
[M+CH3COO]- 628.30085 245.5
[M+Na-2H]- 590.26167 216.9
[M]+ 569.28645 230.4
[M]- 569.28755 230.4
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.