CID 3038344

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

Structural Information

Molecular Formula
C27H32N2O6S2
SMILES
CCCCCOC1=CC=C(C=C1)NC(=S)NC2=CC(=C(C=C2)OCC)COC3=CC=C(C=C3)S(=O)(=O)O
InChI
InChI=1S/C27H32N2O6S2/c1-3-5-6-17-34-23-10-7-21(8-11-23)28-27(36)29-22-9-16-26(33-4-2)20(18-22)19-35-24-12-14-25(15-13-24)37(30,31)32/h7-16,18H,3-6,17,19H2,1-2H3,(H2,28,29,36)(H,30,31,32)
InChIKey
UJJLSGCSQUVRSD-UHFFFAOYSA-N
Compound name
4-[[2-ethoxy-5-[(4-pentoxyphenyl)carbamothioylamino]phenyl]methoxy]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

544.17017 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.17745 225.7
[M+Na]+ 567.15939 235.0
[M+NH4]+ 562.20399 229.7
[M+K]+ 583.13333 225.3
[M-H]- 543.16289 229.8
[M+Na-2H]- 565.14484 232.3
[M]+ 544.16962 228.9
[M]- 544.17072 228.9
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.