CID 60739

191 hc

Structural Information

Molecular Formula
C30H48Cl2N4
SMILES
CC[N+](CC)(CCN1CCN(CC1)CC[N+](CC)(CC)CC2=CC=C(C=C2)Cl)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C30H48Cl2N4/c1-5-35(6-2,25-27-9-13-29(31)14-10-27)23-21-33-17-19-34(20-18-33)22-24-36(7-3,8-4)26-28-11-15-30(32)16-12-28/h9-16H,5-8,17-26H2,1-4H3/q+2
InChIKey
AZCSYXFBJXNKDZ-UHFFFAOYSA-N
Compound name
(4-chlorophenyl)methyl-[2-[4-[2-[(4-chlorophenyl)methyl-diethylazaniumyl]ethyl]piperazin-1-yl]ethyl]-diethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.3256 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.33288 237.8
[M+Na]+ 557.31482 237.5
[M-H]- 533.31832 242.9
[M+NH4]+ 552.35942 241.7
[M+K]+ 573.28876 219.1
[M+H-H2O]+ 517.32286 230.1
[M+HCOO]- 579.32380 241.3
[M+CH3COO]- 593.33945 244.3
[M+Na-2H]- 555.30027 241.3
[M]+ 534.32505 238.6
[M]- 534.32615 238.6
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.