PubChemLite - Schembl6445271 (C24H24N4O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2=CNC3=C2C=CC=C3C(=O)NC)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C24H24N4O4/c1-15-14-27(23(31)16-7-4-3-5-8-16)11-12-28(15)24(32)21(29)19-13-26-20-17(19)9-6-10-18(20)22(30)25-2/h3-10,13,15,26H,11-12,14H2,1-2H3,(H,25,30)/t15-/m1/s1

InChIKey

RQJBSXZOJPHZKA-OAHLLOKOSA-N

Compound name

3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-N-methyl-1H-indole-7-carboxamide

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]+	433.18703	202.3
[M+Na]+	455.16897	206.3
[M-H]-	431.17247	207.6
[M+NH4]+	450.21357	208.6
[M+K]+	471.14291	201.1
[M+H-H2O]+	415.17701	191.7
[M+HCOO]-	477.17795	215.1
[M+CH3COO]-	491.19360	229.0
[M+Na-2H]-	453.15442	199.4
[M]+	432.17920	199.8
[M]-	432.18030	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.18703

202.3

[M+Na]+

455.16897

206.3

[M-H]-

431.17247

207.6

[M+NH4]+

450.21357

208.6

[M+K]+

471.14291

201.1

[M+H-H2O]+

415.17701

191.7

[M+HCOO]-

477.17795

215.1

[M+CH3COO]-

491.19360

229.0

[M+Na-2H]-

453.15442

199.4

[M]+

432.17920

199.8

[M]-

432.18030

199.8

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

Schembl6445271

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe