CID 90473899

5207-08-9

Structural Information

Molecular Formula
C28H38O18S2
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)SS[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C28H38O18S2/c1-11(29)37-9-19-21(39-13(3)31)23(41-15(5)33)25(43-17(7)35)27(45-19)47-48-28-26(44-18(8)36)24(42-16(6)34)22(40-14(4)32)20(46-28)10-38-12(2)30/h19-28H,9-10H2,1-8H3/t19-,20-,21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
InChIKey
CLMCVBFAPFXQDB-QACPWNKNSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]disulfanyl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.14996 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.15724 291.0
[M+Na]+ 749.13918 297.5
[M-H]- 725.14268 300.9
[M+NH4]+ 744.18378 314.4
[M+K]+ 765.11312 294.7
[M+H-H2O]+ 709.14722 301.4
[M+HCOO]- 771.14816 305.9
[M+CH3COO]- 785.16381 278.8
[M+Na-2H]- 747.12463 261.6
[M]+ 726.14941 299.9
[M]- 726.15051 299.9
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.