CID 16077677

Chembl3306197

Structural Information

Molecular Formula
C36H62O16S5
SMILES
C(COC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OCCCSCCC(=O)O)OCCCSCCC(=O)O)OCCCSCCC(=O)O)OCCCSCCC(=O)O)CSCCC(=O)O
InChI
InChI=1S/C36H62O16S5/c37-28(38)6-21-53-16-1-11-47-26-27-33(48-12-2-17-54-22-7-29(39)40)34(49-13-3-18-55-23-8-30(41)42)35(50-14-4-19-56-24-9-31(43)44)36(52-27)51-15-5-20-57-25-10-32(45)46/h27,33-36H,1-26H2,(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)/t27-,33-,34+,35-,36-/m1/s1
InChIKey
UHLBEXWTIFGWFB-JKKZMXRJSA-N
Compound name
3-[3-[[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis[3-(2-carboxyethylsulfanyl)propoxy]oxan-2-yl]methoxy]propylsulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

910.26416 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.27144 321.9
[M+Na]+ 933.25338 311.8
[M-H]- 909.25688 305.9
[M+NH4]+ 928.29798 322.2
[M+K]+ 949.22732 317.5
[M+H-H2O]+ 893.26142 320.2
[M+HCOO]- 955.26236 316.4
[M+CH3COO]- 969.27801 286.2
[M+Na-2H]- 931.23883 297.4
[M]+ 910.26361 326.7
[M]- 910.26471 326.7
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.