CID 131752099

Chebi:185253

Structural Information

Molecular Formula
C22H31NO15S2
SMILES
CC1C(C(C(C(O1)OC2=CC=C(C=C2)C/C(=N\OS(=O)(=O)O)/SC3C(C(C(C(O3)CO)O)O)O)O)O)OC(=O)C
InChI
InChI=1S/C22H31NO15S2/c1-9-20(35-10(2)25)17(28)18(29)21(34-9)36-12-5-3-11(4-6-12)7-14(23-38-40(31,32)33)39-22-19(30)16(27)15(26)13(8-24)37-22/h3-6,9,13,15-22,24,26-30H,7-8H2,1-2H3,(H,31,32,33)/b23-14+
InChIKey
GYVDCHYBTDOMRS-OEAKJJBVSA-N
Compound name
[4,5-dihydroxy-2-methyl-6-[4-[(2E)-2-sulfooxyimino-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethyl]phenoxy]oxan-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.1135 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.12078 229.5
[M+Na]+ 636.10272 232.2
[M+NH4]+ 631.14732 230.3
[M+K]+ 652.07666 233.4
[M-H]- 612.10622 223.0
[M+Na-2H]- 634.08817 252.2
[M]+ 613.11295 228.3
[M]- 613.11405 228.3
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.