CID 16077682

Chembl3305971

Structural Information

Molecular Formula
C52H102O35S16
SMILES
C(COC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COCCCSCCS(=O)(=O)O)OCCCSCCS(=O)(=O)O)OCCCSCCS(=O)(=O)O)COCCCSCCS(=O)(=O)O)OCCCSCCS(=O)(=O)O)OCCCSCCS(=O)(=O)O)OCCCSCCS(=O)(=O)O)CSCCS(=O)(=O)O
InChI
InChI=1S/C52H102O35S16/c53-96(54,55)33-25-88-17-1-9-77-41-44-46(80-12-4-20-91-28-36-99(62,63)64)48(82-14-6-22-93-30-38-101(68,69)70)49(83-15-7-23-94-31-39-102(71,72)73)51(85-44)87-52(43-79-11-3-19-90-27-35-98(59,60)61)50(84-16-8-24-95-32-40-103(74,75)76)47(81-13-5-21-92-29-37-100(65,66)67)45(86-52)42-78-10-2-18-89-26-34-97(56,57)58/h44-51H,1-43H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H,74,75,76)/t44-,45-,46-,47-,48+,49-,50+,51-,52+/m1/s1
InChIKey
ZDJLKMDGABVKCU-KEUBAGSPSA-N
Compound name
2-[3-[[(2R,3R,4S,5R,6R)-6-[(2S,3S,4R,5R)-3,4-bis[3-(2-sulfoethylsulfanyl)propoxy]-2,5-bis[3-(2-sulfoethylsulfanyl)propoxymethyl]oxolan-2-yl]oxy-3,4,5-tris[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

1798.1733 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1799.1806 259.1
[M+Na]+ 1821.1625 264.3
[M-H]- 1797.1660 261.7
[M+NH4]+ 1816.2071 262.1
[M+K]+ 1837.1365 261.2
[M+H-H2O]+ 1781.1706 261.7
[M+HCOO]- 1843.1715 263.2
[M+CH3COO]- 1857.1872 264.7
[M+Na-2H]- 1819.1480 269.7
[M]+ 1798.1728 268.4
[M]- 1798.1738 268.4
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.