CID 125303144

Chlorhexidine impurity e

Structural Information

Molecular Formula
C23H28Cl2N10
SMILES
C1=CC(=CC=C1NC2=NC=NC(=N2)NCCCCCCN=C(N)N=C(N)NC3=CC=C(C=C3)Cl)Cl
InChI
InChI=1S/C23H28Cl2N10/c24-16-5-9-18(10-6-16)32-21(27)34-20(26)28-13-3-1-2-4-14-29-22-30-15-31-23(35-22)33-19-11-7-17(25)8-12-19/h5-12,15H,1-4,13-14H2,(H5,26,27,28,32,34)(H2,29,30,31,33,35)
InChIKey
WJIZXEYLCNQMMA-UHFFFAOYSA-N
Compound name
1-[amino-(4-chloroanilino)methylidene]-2-[6-[[4-(4-chloroanilino)-1,3,5-triazin-2-yl]amino]hexyl]guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.18756 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.19484 219.4
[M+Na]+ 537.17678 222.3
[M-H]- 513.18028 225.3
[M+NH4]+ 532.22138 221.7
[M+K]+ 553.15072 215.0
[M+H-H2O]+ 497.18482 206.7
[M+HCOO]- 559.18576 235.8
[M+CH3COO]- 573.20141 259.6
[M+Na-2H]- 535.16223 223.9
[M]+ 514.18701 220.3
[M]- 514.18811 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

No patent data available for this compound.