CID 129896816

2095432-61-2

Structural Information

Molecular Formula
C47H54N6O3
SMILES
C1CN(CCN1CC(CN2C3=CC=CC=C3N(C2=O)CC(CN4CCN(CC4)C(C5=CC=CC=C5)C6=CC=CC=C6)O)O)C(C7=CC=CC=C7)C8=CC=CC=C8
InChI
InChI=1S/C47H54N6O3/c54-41(33-48-25-29-50(30-26-48)45(37-15-5-1-6-16-37)38-17-7-2-8-18-38)35-52-43-23-13-14-24-44(43)53(47(52)56)36-42(55)34-49-27-31-51(32-28-49)46(39-19-9-3-10-20-39)40-21-11-4-12-22-40/h1-24,41-42,45-46,54-55H,25-36H2
InChIKey
KWDHFYVTZQQMOP-UHFFFAOYSA-N
Compound name
1,3-bis[3-(4-benzhydrylpiperazin-1-yl)-2-hydroxypropyl]benzimidazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

750.4257 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.43298 261.1
[M+Na]+ 773.41492 254.8
[M-H]- 749.41842 268.5
[M+NH4]+ 768.45952 246.7
[M+K]+ 789.38886 245.3
[M+H-H2O]+ 733.42296 241.7
[M+HCOO]- 795.42390 257.9
[M+CH3COO]- 809.43955 257.2
[M+Na-2H]- 771.40037 252.7
[M]+ 750.42515 251.1
[M]- 750.42625 251.1
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.