PubChemLite - Schembl6441347 (C24H23N3O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H23N3O5/c1-15-14-26(22(29)16-7-4-3-5-8-16)11-12-27(15)23(30)21(28)19-13-25-20-17(19)9-6-10-18(20)24(31)32-2/h3-10,13,15,25H,11-12,14H2,1-2H3/t15-/m1/s1

InChIKey

KDRBBIVBDVCHCL-OAHLLOKOSA-N

Compound name

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

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]+	434.17104	201.7
[M+Na]+	456.15298	206.3
[M-H]-	432.15648	207.0
[M+NH4]+	451.19758	208.1
[M+K]+	472.12692	201.7
[M+H-H2O]+	416.16102	191.1
[M+HCOO]-	478.16196	213.5
[M+CH3COO]-	492.17761	225.9
[M+Na-2H]-	454.13843	198.0
[M]+	433.16321	201.0
[M]-	433.16431	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.17104

201.7

[M+Na]+

456.15298

206.3

[M-H]-

432.15648

207.0

[M+NH4]+

451.19758

208.1

[M+K]+

472.12692

201.7

[M+H-H2O]+

416.16102

191.1

[M+HCOO]-

478.16196

213.5

[M+CH3COO]-

492.17761

225.9

[M+Na-2H]-

454.13843

198.0

[M]+

433.16321

201.0

[M]-

433.16431

201.0

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

Schembl6441347

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe