CID 171118630

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

Structural Information

Molecular Formula
C40H78O12S
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](COCCCCCCCCCCCCCCC)CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O
InChI
InChI=1S/C40H78O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(42)50-34(32-48-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)33-49-40-38(44)39(52-53(45,46)47)37(43)35(31-41)51-40/h34-35,37-41,43-44H,3-33H2,1-2H3,(H,45,46,47)/t34-,35-,37+,38-,39+,40-/m1/s1
InChIKey
YUGHGIPCTOCHQV-VOZUKMNLSA-N
Compound name
[(2R)-1-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-3-pentadecoxypropan-2-yl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

782.5214 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.52868 290.1
[M+Na]+ 805.51062 287.4
[M-H]- 781.51412 279.8
[M+NH4]+ 800.55522 291.1
[M+K]+ 821.48456 290.8
[M+H-H2O]+ 765.51866 287.2
[M+HCOO]- 827.51960 297.4
[M+CH3COO]- 841.53525 284.6
[M+Na-2H]- 803.49607 266.5
[M]+ 782.52085 291.3
[M]- 782.52195 291.3
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.