CID 131717

Cgs-22652

Structural Information

Molecular Formula
C22H29ClN2O4S
SMILES
C1=CC(=CN=C1)CCCC(CCCCNS(=O)(=O)C2=CC=C(C=C2)Cl)CCC(=O)O
InChI
InChI=1S/C22H29ClN2O4S/c23-20-10-12-21(13-11-20)30(28,29)25-16-2-1-5-18(9-14-22(26)27)6-3-7-19-8-4-15-24-17-19/h4,8,10-13,15,17-18,25H,1-3,5-7,9,14,16H2,(H,26,27)
InChIKey
ISMHAZMNDUAHLK-UHFFFAOYSA-N
Compound name
8-[(4-chlorophenyl)sulfonylamino]-4-(3-pyridin-3-ylpropyl)octanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

9
Patents

452.15366 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.16094 205.2
[M+Na]+ 475.14288 208.4
[M-H]- 451.14638 207.8
[M+NH4]+ 470.18748 212.4
[M+K]+ 491.11682 201.3
[M+H-H2O]+ 435.15092 196.6
[M+HCOO]- 497.15186 213.3
[M+CH3COO]- 511.16751 227.1
[M+Na-2H]- 473.12833 204.9
[M]+ 452.15311 211.4
[M]- 452.15421 211.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe