115398-83-9 (C28H25N5O4)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C2=CC=CC=C2)CN3C4=CC=CC=C4N=C3CN5C(=O)C6=C(C5=O)C=C(C=C6)[N+](=O)[O-]

InChI

InChI=1S/C28H25N5O4/c34-27-22-11-10-21(33(36)37)16-23(22)28(35)31(27)17-26-29-24-8-4-5-9-25(24)32(26)18-30-14-12-20(13-15-30)19-6-2-1-3-7-19/h1-11,16,20H,12-15,17-18H2

InChIKey

PKWKSKWRSQDLGP-UHFFFAOYSA-N

Compound name

5-nitro-2-[[1-[(4-phenylpiperidin-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]+	496.197916	219.5
[M+Na]+	518.179858	223.8
[M-H]-	494.183364	229.1
[M+NH4]+	513.224463	224.0
[M+K]+	534.153798	212.2
[M+H-H2O]+	478.187900	210.3
[M+HCOO]-	540.188841	233.3
[M+CH3COO]-	554.204491	235.3
[M+Na-2H]-	516.165306	218.9
[M]+	495.19009142	216.4
[M]-	495.19118858	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.197916

219.5

[M+Na]+

518.179858

223.8

[M-H]-

494.183364

229.1

[M+NH4]+

513.224463

224.0

[M+K]+

534.153798

212.2

[M+H-H2O]+

478.187900

210.3

[M+HCOO]-

540.188841

233.3

[M+CH3COO]-

554.204491

235.3

[M+Na-2H]-

516.165306

218.9

[M]+

495.19009142

216.4

[M]-

495.19118858

216.4

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

115398-83-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe