2095432-61-2 (C47H54N6O3)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	751.432976	261.1
[M+Na]+	773.414918	254.8
[M-H]-	749.418424	268.5
[M+NH4]+	768.459523	246.7
[M+K]+	789.388858	245.3
[M+H-H2O]+	733.422960	241.7
[M+HCOO]-	795.423901	257.9
[M+CH3COO]-	809.439551	257.2
[M+Na-2H]-	771.400366	252.7
[M]+	750.42515142	251.1
[M]-	750.42624858	251.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

751.432976

261.1

[M+Na]+

773.414918

254.8

[M-H]-

749.418424

268.5

[M+NH4]+

768.459523

246.7

[M+K]+

789.388858

245.3

[M+H-H2O]+

733.422960

241.7

[M+HCOO]-

795.423901

257.9

[M+CH3COO]-

809.439551

257.2

[M+Na-2H]-

771.400366

252.7

[M]+

750.42515142

251.1

[M]-

750.42624858

251.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2095432-61-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe