PubChemLite - 121942-93-6 (C29H32N4O)

Structural Information

Molecular Formula

SMILES

C1CC2=CC=CC=C2C(C3=CC=CC=C31)N4CCN(CC4)CCCN5C6=CC=CC=C6NC5=O

InChI

InChI=1S/C29H32N4O/c34-29-30-26-12-5-6-13-27(26)33(29)17-7-16-31-18-20-32(21-19-31)28-24-10-3-1-8-22(24)14-15-23-9-2-4-11-25(23)28/h1-6,8-13,28H,7,14-21H2,(H,30,34)

InChIKey

DZEXQNYTGYAPCC-UHFFFAOYSA-N

Compound name

3-[3-[4-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperazin-1-yl]propyl]-1H-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]+	453.26488	218.7
[M+Na]+	475.24682	232.7
[M+NH4]+	470.29142	225.6
[M+K]+	491.22076	224.8
[M-H]-	451.25032	224.0
[M+Na-2H]-	473.23227	224.2
[M]+	452.25705	222.4
[M]-	452.25815	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.26488

218.7

[M+Na]+

475.24682

232.7

[M+NH4]+

470.29142

225.6

[M+K]+

491.22076

224.8

[M-H]-

451.25032

224.0

[M+Na-2H]-

473.23227

224.2

[M]+

452.25705

222.4

[M]-

452.25815

222.4

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

121942-93-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe