CID 12252605

102517-22-6

Structural Information

Molecular Formula
C19H40Cl2N4O2
SMILES
C[N+]1(CCN(CC1)CC(CCl)O)CCC[N+]2(CCN(CC2)CC(CCl)O)C
InChI
InChI=1S/C19H40Cl2N4O2/c1-24(10-4-22(5-11-24)16-18(26)14-20)8-3-9-25(2)12-6-23(7-13-25)17-19(27)15-21/h18-19,26-27H,3-17H2,1-2H3/q+2
InChIKey
GHRSZXFSZWBBEP-UHFFFAOYSA-N
Compound name
1-chloro-3-[4-[3-[4-(3-chloro-2-hydroxypropyl)-1-methylpiperazin-1-ium-1-yl]propyl]-4-methylpiperazin-4-ium-1-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.25284 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.26012 192.2
[M+Na]+ 449.24206 192.4
[M-H]- 425.24556 187.6
[M+NH4]+ 444.28666 199.7
[M+K]+ 465.21600 176.6
[M+H-H2O]+ 409.25010 189.1
[M+HCOO]- 471.25104 186.4
[M+CH3COO]- 485.26669 206.8
[M+Na-2H]- 447.22751 194.2
[M]+ 426.25229 185.3
[M]- 426.25339 185.3
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.