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]+ 584.11025 217.9
[M+Na]+ 606.09219 215.8
[M-H]- 582.09569 215.5
[M+NH4]+ 601.13679 215.4
[M+K]+ 622.06613 215.1
[M+H-H2O]+ 566.10023 209.6
[M+HCOO]- 628.10117 217.5
[M+CH3COO]- 642.11682 244.2
[M+Na-2H]- 604.07764 217.2
[M]+ 583.10242 225.5
[M]- 583.10352 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.