CID 6444929

30056-74-7

Structural Information

Molecular Formula
C18H18O10S2
SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)C2=CC(=C(C=C2OC)OC)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C18H18O10S2/c1-26-14-7-5-11(8-17(14)29(20,21)22)4-6-13(19)12-9-18(30(23,24)25)16(28-3)10-15(12)27-2/h4-10H,1-3H3,(H,20,21,22)(H,23,24,25)/b6-4+
InChIKey
NOFWGTQJEIKCHT-GQCTYLIASA-N
Compound name
2,4-dimethoxy-5-[(E)-3-(4-methoxy-3-sulfophenyl)prop-2-enoyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.03415 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.04143 197.8
[M+Na]+ 481.02337 203.8
[M-H]- 457.02687 201.2
[M+NH4]+ 476.06797 204.7
[M+K]+ 496.99731 199.9
[M+H-H2O]+ 441.03141 190.2
[M+HCOO]- 503.03235 205.7
[M+CH3COO]- 517.04800 221.7
[M+Na-2H]- 479.00882 199.8
[M]+ 458.03360 207.1
[M]- 458.03470 207.1
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.