CID 484696

2-o-(2,3,4,6-tetra-o-sulfo-beta-d-glucopyranosyl)methyl-1,3-dimyristyl-propanediol

Structural Information

Molecular Formula
C38H76O20S4
SMILES
CCCCCCCCCCCCCCOCC(COCCCCCCCCCCCCCC)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C38H76O20S4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-51-29-33(30-52-28-26-24-22-20-18-16-14-12-10-8-6-4-2)31-53-38-37(58-62(48,49)50)36(57-61(45,46)47)35(56-60(42,43)44)34(55-38)32-54-59(39,40)41/h33-38H,3-32H2,1-2H3,(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)/t34-,35-,36+,37-,38-/m1/s1
InChIKey
MEHZJQRADHKVEU-JTDOPDNRSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,5-disulfooxy-2-(sulfooxymethyl)-6-[3-tetradecoxy-2-(tetradecoxymethyl)propoxy]oxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

980.3813 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 981.38858 306.1
[M+Na]+ 1003.3705 295.2
[M-H]- 979.37402 300.1
[M+NH4]+ 998.41512 312.6
[M+K]+ 1019.3445 302.7
[M+H-H2O]+ 963.37856 298.4
[M+HCOO]- 1025.3795 314.6
[M+CH3COO]- 1039.3952 296.5
[M+Na-2H]- 1001.3560 282.5
[M]+ 980.38075 321.3
[M]- 980.38185 321.3
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.