CID 368377

Nsc639323

Structural Information

Molecular Formula
C44H86O14S2
SMILES
CCCCCCCCCCCCCCCCOC1C(C(C(C(O1)CS(=O)(=O)S(=O)(=O)CC2C(C(C(C(O2)OCCCCCCCCCCCCCCCC)O)O)O)O)O)O
InChI
InChI=1S/C44H86O14S2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-55-43-41(49)39(47)37(45)35(57-43)33-59(51,52)60(53,54)34-36-38(46)40(48)42(50)44(58-36)56-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-50H,3-34H2,1-2H3
InChIKey
XPKLCKJTPQKRID-UHFFFAOYSA-N
Compound name
2-hexadecoxy-6-[(6-hexadecoxy-3,4,5-trihydroxyoxan-2-yl)methylsulfonylsulfonylmethyl]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

902.5459 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 903.55318 300.0
[M+Na]+ 925.53512 293.6
[M-H]- 901.53862 289.9
[M+NH4]+ 920.57972 297.4
[M+K]+ 941.50906 298.9
[M+H-H2O]+ 885.54316 294.6
[M+HCOO]- 947.54410 316.4
[M+CH3COO]- 961.55975 302.1
[M+Na-2H]- 923.52057 273.8
[M]+ 902.54535 303.1
[M]- 902.54645 303.1
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.