CID 71314715

Domperidone impurity f

Structural Information

Molecular Formula
C37H42Cl2N8O3
SMILES
C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5N(C4=O)CCCN6CCC(CC6)N7C8=C(C=C(C=C8)Cl)NC7=O
InChI
InChI=1S/C37H42Cl2N8O3/c38-25-7-9-31-29(23-25)40-35(48)46(31)27-11-19-42(20-12-27)15-3-17-44-33-5-1-2-6-34(33)45(37(44)50)18-4-16-43-21-13-28(14-22-43)47-32-10-8-26(39)24-30(32)41-36(47)49/h1-2,5-10,23-24,27-28H,3-4,11-22H2,(H,40,48)(H,41,49)
InChIKey
KKGRTVZPTBEQCV-UHFFFAOYSA-N
Compound name
1,3-bis[3-[4-(5-chloro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propyl]benzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

716.2757 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.28298 260.5
[M+Na]+ 739.26492 267.9
[M-H]- 715.26842 266.9
[M+NH4]+ 734.30952 255.8
[M+K]+ 755.23886 256.7
[M+H-H2O]+ 699.27296 244.7
[M+HCOO]- 761.27390 255.0
[M+CH3COO]- 775.28955 261.2
[M+Na-2H]- 737.25037 248.3
[M]+ 716.27515 263.4
[M]- 716.27625 263.4
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.