CID 92043425

Elmiron

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

838
References

809
Patents

1483.87 Da
Monoisotopic Mass

-10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1484.8773 253.3
[M+Na]+ 1506.8592 260.1
[M-H]- 1482.8627 260.6
[M+NH4]+ 1501.9038 258.1
[M+K]+ 1522.8332 253.0
[M+H-H2O]+ 1466.8673 258.7
[M+HCOO]- 1528.8682 259.3
[M+CH3COO]- 1542.8839 261.5
[M+Na-2H]- 1504.8447 275.5
[M]+ 1483.8695 261.9
[M]- 1483.8705 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.