CID 46173438

Q64005950

Structural Information

Molecular Formula
C22H29NO14S2
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC(C/C(=N/OS(=O)(=O)O)/S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C=C
InChI
InChI=1S/C22H29NO14S2/c1-4-12(35-17(25)6-5-11-7-13(33-2)18(26)14(8-11)34-3)9-16(23-37-39(30,31)32)38-22-21(29)20(28)19(27)15(10-24)36-22/h4-8,12,15,19-22,24,26-29H,1,9-10H2,2-3H3,(H,30,31,32)/b6-5+,23-16-/t12?,15-,19-,20+,21-,22+/m1/s1
InChIKey
WJTPNROZULSXGJ-JDEQPLKTSA-N
Compound name
[(5Z)-5-sulfooxyimino-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpent-1-en-3-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

595.10297 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.11025 225.3
[M+Na]+ 618.09219 225.5
[M+NH4]+ 613.13679 239.7
[M+K]+ 634.06613 226.0
[M-H]- 594.09569 220.0
[M+Na-2H]- 616.07764 245.6
[M]+ 595.10242 223.5
[M]- 595.10352 223.5
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.