CID 171118632

1-o-hexadecyl-2-o-octadecanoyl-3-o-beta-d-(3'-sulfo)-galactopyranosyl-sn-glycerol

Structural Information

Molecular Formula
C43H84O12S
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCCC)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O
InChI
InChI=1S/C43H84O12S/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(45)53-37(35-51-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)36-52-43-41(47)42(55-56(48,49)50)40(46)38(34-44)54-43/h37-38,40-44,46-47H,3-36H2,1-2H3,(H,48,49,50)/t37-,38-,40+,41-,42+,43-/m1/s1
InChIKey
NRMCYKZFZDGWAF-WKNJLECZSA-N
Compound name
[(2R)-1-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-hexadecoxypropan-2-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

824.56836 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.57564 300.0
[M+Na]+ 847.55758 296.9
[M-H]- 823.56108 288.7
[M+NH4]+ 842.60218 301.0
[M+K]+ 863.53152 301.4
[M+H-H2O]+ 807.56562 296.8
[M+HCOO]- 869.56656 306.1
[M+CH3COO]- 883.58221 292.3
[M+Na-2H]- 845.54303 275.3
[M]+ 824.56781 301.5
[M]- 824.56891 301.5
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.