CID 171118631

1-o-heptadecyl-2-o-hexadecanoyl-3-o-beta-d-(3'-sulfo)-galactopyranosyl-sn-glycerol

Structural Information

Molecular Formula
C42H82O12S
SMILES
CCCCCCCCCCCCCCCCCOC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)OC(=O)CCCCCCCCCCCCCCC
InChI
InChI=1S/C42H82O12S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-50-34-36(35-51-42-40(46)41(54-55(47,48)49)39(45)37(33-43)53-42)52-38(44)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h36-37,39-43,45-46H,3-35H2,1-2H3,(H,47,48,49)/t36-,37-,39+,40-,41+,42-/m1/s1
InChIKey
MSKKLVNTJBZUAF-YXZUXFKXSA-N
Compound name
[(2R)-1-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-heptadecoxypropan-2-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

810.5527 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 811.55998 296.7
[M+Na]+ 833.54192 293.7
[M-H]- 809.54542 285.8
[M+NH4]+ 828.58652 297.7
[M+K]+ 849.51586 297.9
[M+H-H2O]+ 793.54996 293.6
[M+HCOO]- 855.55090 303.2
[M+CH3COO]- 869.56655 289.7
[M+Na-2H]- 831.52737 272.4
[M]+ 810.55215 298.1
[M]- 810.55325 298.1
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.