PubChemLite - 115410-51-0 (C28H27N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC=C1)N2CCN(CC2)CN3C4=CC=CC=C4N=C3CN5C(=O)C6=CC=CC=C6C5=O

InChI

InChI=1S/C28H27N5O2/c1-20-7-6-8-21(17-20)31-15-13-30(14-16-31)19-33-25-12-5-4-11-24(25)29-26(33)18-32-27(34)22-9-2-3-10-23(22)28(32)35/h2-12,17H,13-16,18-19H2,1H3

InChIKey

RQRCJFYDZSZZQG-UHFFFAOYSA-N

Compound name

2-[[1-[[4-(3-methylphenyl)piperazin-1-yl]methyl]benzimidazol-2-yl]methyl]isoindole-1,3-dione

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]+	466.22374	217.5
[M+Na]+	488.20568	225.6
[M-H]-	464.20918	225.9
[M+NH4]+	483.25028	223.5
[M+K]+	504.17962	216.3
[M+H-H2O]+	448.21372	203.7
[M+HCOO]-	510.21466	229.5
[M+CH3COO]-	524.23031	224.1
[M+Na-2H]-	486.19113	212.8
[M]+	465.21591	216.9
[M]-	465.21701	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.22374

217.5

[M+Na]+

488.20568

225.6

[M-H]-

464.20918

225.9

[M+NH4]+

483.25028

223.5

[M+K]+

504.17962

216.3

[M+H-H2O]+

448.21372

203.7

[M+HCOO]-

510.21466

229.5

[M+CH3COO]-

524.23031

224.1

[M+Na-2H]-

486.19113

212.8

[M]+

465.21591

216.9

[M]-

465.21701

216.9

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

115410-51-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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