PubChemLite - 116713-01-0 (C35H38N4O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCN2C3=CC=CC=C3N(C2=O)CC4=CC=CC=C4)CCOC(C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C35H38N4O2/c40-35-38(32-18-10-11-19-33(32)39(35)28-29-12-4-1-5-13-29)25-24-36-20-22-37(23-21-36)26-27-41-34(30-14-6-2-7-15-30)31-16-8-3-9-17-31/h1-19,34H,20-28H2

InChIKey

MXVRYEDJTYQXJV-UHFFFAOYSA-N

Compound name

1-[2-[4-(2-benzhydryloxyethyl)piperazin-1-yl]ethyl]-3-benzylbenzimidazol-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]+	547.30678	236.4
[M+Na]+	569.28872	238.7
[M-H]-	545.29222	245.2
[M+NH4]+	564.33332	235.9
[M+K]+	585.26266	228.9
[M+H-H2O]+	529.29676	219.3
[M+HCOO]-	591.29770	247.6
[M+CH3COO]-	605.31335	239.8
[M+Na-2H]-	567.27417	233.6
[M]+	546.29895	234.5
[M]-	546.30005	234.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.30678

236.4

[M+Na]+

569.28872

238.7

[M-H]-

545.29222

245.2

[M+NH4]+

564.33332

235.9

[M+K]+

585.26266

228.9

[M+H-H2O]+

529.29676

219.3

[M+HCOO]-

591.29770

247.6

[M+CH3COO]-

605.31335

239.8

[M+Na-2H]-

567.27417

233.6

[M]+

546.29895

234.5

[M]-

546.30005

234.5

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

116713-01-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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