CID 3086745

11-(2-benzoyl-4-chlorobenzenesulphonamido)undecanoic acid

Structural Information

Molecular Formula
C24H30ClNO5S
SMILES
C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)Cl)S(=O)(=O)NCCCCCCCCCCC(=O)O
InChI
InChI=1S/C24H30ClNO5S/c25-20-15-16-22(21(18-20)24(29)19-12-8-7-9-13-19)32(30,31)26-17-11-6-4-2-1-3-5-10-14-23(27)28/h7-9,12-13,15-16,18,26H,1-6,10-11,14,17H2,(H,27,28)
InChIKey
QPBVNXQLWDMODP-UHFFFAOYSA-N
Compound name
11-[(2-benzoyl-4-chlorophenyl)sulfonylamino]undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

479.15332 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.16060 212.6
[M+Na]+ 502.14254 215.8
[M-H]- 478.14604 216.5
[M+NH4]+ 497.18714 220.1
[M+K]+ 518.11648 208.7
[M+H-H2O]+ 462.15058 204.5
[M+HCOO]- 524.15152 221.7
[M+CH3COO]- 538.16717 233.0
[M+Na-2H]- 500.12799 210.8
[M]+ 479.15277 220.3
[M]- 479.15387 220.3
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

patents stripe