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 226.8
[M+Na]+ 567.15939 229.0
[M-H]- 543.16289 232.8
[M+NH4]+ 562.20399 230.2
[M+K]+ 583.13333 222.1
[M+H-H2O]+ 527.16743 216.1
[M+HCOO]- 589.16837 236.9
[M+CH3COO]- 603.18402 246.5
[M+Na-2H]- 565.14484 227.4
[M]+ 544.16962 233.3
[M]- 544.17072 233.3
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.