CID 131752357

Chebi:185249

Structural Information

Molecular Formula
C23H31NO14S3
SMILES
COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OCC2C(C(C(C(O2)S/C(=N/OS(=O)(=O)O)/CC/C=C/S(=O)C)O)O)O
InChI
InChI=1S/C23H31NO14S3/c1-34-14-10-13(11-15(35-2)19(14)26)7-8-18(25)36-12-16-20(27)21(28)22(29)23(37-16)39-17(24-38-41(31,32)33)6-4-5-9-40(3)30/h5,7-11,16,20-23,26-29H,4,6,12H2,1-3H3,(H,31,32,33)/b8-7+,9-5+,24-17+
InChIKey
ZXXHJOWBIQIEDP-FKHFMQJFSA-N
Compound name
[3,4,5-trihydroxy-6-[(E)-C-[(E)-4-methylsulfinylbut-3-enyl]-N-sulfooxycarbonimidoyl]sulfanyloxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

641.0907 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.09798 229.3
[M+Na]+ 664.07992 225.1
[M-H]- 640.08342 226.0
[M+NH4]+ 659.12452 224.6
[M+K]+ 680.05386 221.8
[M+H-H2O]+ 624.08796 221.0
[M+HCOO]- 686.08890 223.6
[M+CH3COO]- 700.10455 253.7
[M+Na-2H]- 662.06537 229.4
[M]+ 641.09015 235.9
[M]- 641.09125 235.9
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.