CID 16077681

Chembl3305929

Structural Information

Molecular Formula
C31H62O21S10
SMILES
C(COC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCCCSCCS(=O)(=O)O)OCCCSCCS(=O)(=O)O)OCCCSCCS(=O)(=O)O)OCCCSCCS(=O)(=O)O)CSCCS(=O)(=O)O
InChI
InChI=1S/C31H62O21S10/c32-58(33,34)21-16-53-11-1-6-47-26-27-28(48-7-2-12-54-17-22-59(35,36)37)29(49-8-3-13-55-18-23-60(38,39)40)30(50-9-4-14-56-19-24-61(41,42)43)31(52-27)51-10-5-15-57-20-25-62(44,45)46/h27-31H,1-26H2,(H,32,33,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)(H,44,45,46)/t27-,28-,29+,30-,31-/m1/s1
InChIKey
JITNTPZQDZKBNJ-PXPWAULYSA-N
Compound name
2-[3-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[3-(2-sulfoethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1090.0991 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1091.1064 222.6
[M+Na]+ 1113.0883 233.0
[M-H]- 1089.0918 225.1
[M+NH4]+ 1108.1329 227.7
[M+K]+ 1129.0623 223.5
[M+H-H2O]+ 1073.0964 223.2
[M+HCOO]- 1135.0973 229.6
[M+CH3COO]- 1149.1130 275.7
[M+Na-2H]- 1111.0738 240.1
[M]+ 1090.0986 242.0
[M]- 1090.0996 242.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.