CID 90657803

Q64005948

Structural Information

Molecular Formula
C21H29NO14S2
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCCC/C(=N\OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
InChI
InChI=1S/C21H29NO14S2/c1-32-12-8-11(9-13(33-2)17(12)25)5-6-16(24)34-7-3-4-15(22-36-38(29,30)31)37-21-20(28)19(27)18(26)14(10-23)35-21/h5-6,8-9,14,18-21,23,25-28H,3-4,7,10H2,1-2H3,(H,29,30,31)/b6-5+,22-15+/t14-,18-,19+,20-,21+/m1/s1
InChIKey
ZXNGTIMPVQJBQY-GQCUBUKLSA-N
Compound name
[(4E)-4-sulfooxyimino-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylbutyl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

583.10297 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.110246 217.9
[M+Na]+ 606.092188 215.8
[M-H]- 582.095694 215.5
[M+NH4]+ 601.136793 215.4
[M+K]+ 622.066128 215.1
[M+H-H2O]+ 566.100230 209.6
[M+HCOO]- 628.101171 217.5
[M+CH3COO]- 642.116821 244.2
[M+Na-2H]- 604.077636 217.2
[M]+ 583.10242142 225.5
[M]- 583.10351858 225.5
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.