CID 3038353

Benzenesulfonic acid, p-((5-(3-(p-butoxyphenyl)-2-thioureido)-2-ethoxy-1-phenyl)methoxy)-, sodium salt

Structural Information

Molecular Formula
C26H30N2O6S2
SMILES
CCCCOC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)OCC)COC3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C26H30N2O6S2/c1-3-5-16-33-22-9-6-20(7-10-22)27-26(35)28-21-8-15-25(32-4-2)19(17-21)18-34-23-11-13-24(14-12-23)36(29,30)31/h6-15,17H,3-5,16,18H2,1-2H3,(H2,27,28,35)(H,29,30,31)
InChIKey
XNWHWPYIIALTLS-UHFFFAOYSA-N
Compound name
4-[[5-[(4-butoxyphenyl)carbamothioylamino]-2-ethoxyphenyl]methoxy]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.15454 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.16182 221.8
[M+Na]+ 553.14376 231.3
[M+NH4]+ 548.18836 225.9
[M+K]+ 569.11770 221.7
[M-H]- 529.14726 225.9
[M+Na-2H]- 551.12921 228.6
[M]+ 530.15399 225.0
[M]- 530.15509 225.0
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.