PubChemLite - Schembl10268009 (C22H20N4O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CC=C3[N+](=O)[O-])C(=O)C4=CC=CC=C4

InChI

InChI=1S/C22H20N4O5/c1-14-13-24(21(28)15-6-3-2-4-7-15)10-11-25(14)22(29)20(27)17-12-23-19-16(17)8-5-9-18(19)26(30)31/h2-9,12,14,23H,10-11,13H2,1H3/t14-/m1/s1

InChIKey

PYFMSWSJQIVWBI-CQSZACIVSA-N

Compound name

1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-(7-nitro-1H-indol-3-yl)ethane-1,2-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]+	421.15065	195.7
[M+Na]+	443.13259	198.9
[M-H]-	419.13609	201.1
[M+NH4]+	438.17719	201.5
[M+K]+	459.10653	189.9
[M+H-H2O]+	403.14063	189.4
[M+HCOO]-	465.14157	209.5
[M+CH3COO]-	479.15722	216.9
[M+Na-2H]-	441.11804	196.8
[M]+	420.14282	191.2
[M]-	420.14392	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

421.15065

195.7

[M+Na]+

443.13259

198.9

[M-H]-

419.13609

201.1

[M+NH4]+

438.17719

201.5

[M+K]+

459.10653

189.9

[M+H-H2O]+

403.14063

189.4

[M+HCOO]-

465.14157

209.5

[M+CH3COO]-

479.15722

216.9

[M+Na-2H]-

441.11804

196.8

[M]+

420.14282

191.2

[M]-

420.14392

191.2

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

Schembl10268009

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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