CID 12252611

102517-16-8

Structural Information

Molecular Formula
C26H54Cl2N4O2
SMILES
C[N+]1(CCN(CC1)CC(CCl)O)CCCCCCCCCC[N+]2(CCN(CC2)CC(CCl)O)C
InChI
InChI=1S/C26H54Cl2N4O2/c1-31(17-11-29(12-18-31)23-25(33)21-27)15-9-7-5-3-4-6-8-10-16-32(2)19-13-30(14-20-32)24-26(34)22-28/h25-26,33-34H,3-24H2,1-2H3/q+2
InChIKey
JGGYHOORWZURGZ-UHFFFAOYSA-N
Compound name
1-chloro-3-[4-[10-[4-(3-chloro-2-hydroxypropyl)-1-methylpiperazin-1-ium-1-yl]decyl]-4-methylpiperazin-4-ium-1-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.36237 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.36965 220.4
[M+Na]+ 547.35159 217.6
[M-H]- 523.35509 214.5
[M+NH4]+ 542.39619 224.0
[M+K]+ 563.32553 200.5
[M+H-H2O]+ 507.35963 216.0
[M+HCOO]- 569.36057 212.4
[M+CH3COO]- 583.37622 226.1
[M+Na-2H]- 545.33704 219.2
[M]+ 524.36182 215.9
[M]- 524.36292 215.9
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.