CID 92043425

Pentosan

Structural Information

Molecular Formula
C29H48O50S9
SMILES
COC1COC(C(C1OS(=O)(=O)O)OS(=O)(=O)O)OC2COC(C(C2OS(=O)(=O)O)OS(=O)(=O)O)OC3COC(C(C3OS(=O)(=O)O)OC4C(C(C(C(O4)C(=O)O)OC)OS(=O)(=O)O)OS(=O)(=O)O)OC5COC(C(C5OS(=O)(=O)O)OS(=O)(=O)O)OC
InChI
InChI=1S/C29H48O50S9/c1-59-8-4-63-27(21(77-86(50,51)52)12(8)71-80(32,33)34)68-11-7-65-28(22(78-87(53,54)55)15(11)74-83(41,42)43)67-9-6-64-26(66-10-5-62-25(61-3)20(76-85(47,48)49)14(10)73-82(38,39)40)19(13(9)72-81(35,36)37)70-29-23(79-88(56,57)58)17(75-84(44,45)46)16(60-2)18(69-29)24(30)31/h8-23,25-29H,4-7H2,1-3H3,(H,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)
InChIKey
OXOFHXPNTQSFHN-UHFFFAOYSA-N
Compound name
3-methoxy-6-[2-(6-methoxy-4,5-disulfooxyoxan-3-yl)oxy-5-[5-(5-methoxy-3,4-disulfooxyoxan-2-yl)oxy-3,4-disulfooxyoxan-2-yl]oxy-4-sulfooxyoxan-3-yl]oxy-4,5-disulfooxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

841
References

692
Patents

1483.87 Da
Monoisotopic Mass

-10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1484.877276 253.3
[M+Na]+ 1506.859218 260.1
[M-H]- 1482.862724 260.6
[M+NH4]+ 1501.903823 258.1
[M+K]+ 1522.833158 253.0
[M+H-H2O]+ 1466.867260 258.7
[M+HCOO]- 1528.868201 259.3
[M+CH3COO]- 1542.883851 261.5
[M+Na-2H]- 1504.844666 275.5
[M]+ 1483.86945142 261.9
[M]- 1483.87054858 261.9
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.