CID 57934602

Poly(oxy-1,2-ethanediyl), alpha-(3-(4-(4-(2-(dimethylamino)-2-(phenylmethyl)-1-oxobutyl)phenyl)-1-piperazinyl)-1-oxopropyl)-omega-(3-(4-(4-(2-(dimethylamino)-2-(phenylmethyl)-1-oxobutyl)phenyl)-1-piperazinyl)-1-oxopropoxy)-

Structural Information

Molecular Formula
C54H72N6O6
SMILES
CCC(CC1=CC=CC=C1)(C(=O)C2=CC=C(C=C2)N3CCN(CC3)CCC(=O)OCCOC(=O)CCN4CCN(CC4)C5=CC=C(C=C5)C(=O)C(CC)(CC6=CC=CC=C6)N(C)C)N(C)C
InChI
InChI=1S/C54H72N6O6/c1-7-53(55(3)4,41-43-15-11-9-12-16-43)51(63)45-19-23-47(24-20-45)59-35-31-57(32-36-59)29-27-49(61)65-39-40-66-50(62)28-30-58-33-37-60(38-34-58)48-25-21-46(22-26-48)52(64)54(8-2,56(5)6)42-44-17-13-10-14-18-44/h9-26H,7-8,27-42H2,1-6H3
InChIKey
XYNGFZCNHCODJJ-UHFFFAOYSA-N
Compound name
2-[3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanoyloxy]ethyl 3-[4-[4-[2-benzyl-2-(dimethylamino)butanoyl]phenyl]piperazin-1-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

900.55133 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.55861 296.0
[M+Na]+ 923.54055 283.2
[M-H]- 899.54405 304.4
[M+NH4]+ 918.58515 277.2
[M+K]+ 939.51449 281.5
[M+H-H2O]+ 883.54859 277.0
[M+HCOO]- 945.54953 294.4
[M+CH3COO]- 959.56518 320.7
[M+Na-2H]- 921.52600 289.3
[M]+ 900.55078 293.9
[M]- 900.55188 293.9
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

patents stripe