CID 14373218

Dosmalfate

Structural Information

Molecular Formula
C28H32O39S8
SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC4=C(C(=C3)OS(=O)(=O)O)C(=O)C=C(O4)C5=CC(=C(C=C5)OC)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C28H32O39S8/c1-10-21(62-70(36,37)38)23(64-72(42,43)44)25(66-74(48,49)50)27(56-10)55-9-19-22(63-71(39,40)41)24(65-73(45,46)47)26(67-75(51,52)53)28(59-19)57-12-6-17-20(18(7-12)61-69(33,34)35)13(29)8-15(58-17)11-3-4-14(54-2)16(5-11)60-68(30,31)32/h3-8,10,19,21-28H,9H2,1-2H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
YCGANVWZEQAZHF-UHFFFAOYSA-N
Compound name
[2-methoxy-5-[7-[6-[(6-methyl-3,4,5-trisulfooxyoxan-2-yl)oxymethyl]-3,4,5-trisulfooxyoxan-2-yl]oxy-4-oxo-5-sulfooxychromen-2-yl]phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1247.8286 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1248.8359 276.7
[M+Na]+ 1270.8178 282.2
[M+NH4]+ 1265.8624 279.9
[M+K]+ 1286.7918 283.8
[M-H]- 1246.8213 276.5
[M+Na-2H]- 1268.8033 301.1
[M]+ 1247.8281 278.8
[M]- 1247.8291 278.8
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.