CID 146319102

(e)-3-(2-((5-(3-(phenylsulfonamido)phenyl)pent-4-en-1-yl)oxy)phenyl)propanoic acid

Structural Information

Molecular Formula
C26H27NO5S
SMILES
C1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=C2)/C=C/CCCOC3=CC=CC=C3CCC(=O)O
InChI
InChI=1S/C26H27NO5S/c28-26(29)18-17-22-12-6-7-16-25(22)32-19-8-2-3-10-21-11-9-13-23(20-21)27-33(30,31)24-14-4-1-5-15-24/h1,3-7,9-16,20,27H,2,8,17-19H2,(H,28,29)/b10-3+
InChIKey
MRQCTVFREAWOSE-XCVCLJGOSA-N
Compound name
3-[2-[(E)-5-[3-(benzenesulfonamido)phenyl]pent-4-enoxy]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

465.16098 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.16826 212.2
[M+Na]+ 488.15020 215.5
[M-H]- 464.15370 219.1
[M+NH4]+ 483.19480 218.7
[M+K]+ 504.12414 208.7
[M+H-H2O]+ 448.15824 201.8
[M+HCOO]- 510.15918 227.2
[M+CH3COO]- 524.17483 230.2
[M+Na-2H]- 486.13565 213.2
[M]+ 465.16043 215.8
[M]- 465.16153 215.8
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

patents stripe