PubChemLite - Schembl6441828 (C23H23N3O5)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(CCN1C(=O)C(=O)C2CNC3=C2C=CC=C3C(=O)O)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C23H23N3O5/c1-14-13-25(21(28)15-6-3-2-4-7-15)10-11-26(14)22(29)20(27)18-12-24-19-16(18)8-5-9-17(19)23(30)31/h2-9,14,18,24H,10-13H2,1H3,(H,30,31)/t14-,18?/m1/s1

InChIKey

VWNAYAIWXWOSDC-IKJXHCRLSA-N

Compound name

3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-2,3-dihydro-1H-indole-7-carboxylic acid

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]+	422.17104	198.4
[M+Na]+	444.15298	201.1
[M-H]-	420.15648	201.7
[M+NH4]+	439.19758	204.4
[M+K]+	460.12692	196.3
[M+H-H2O]+	404.16102	188.5
[M+HCOO]-	466.16196	206.3
[M+CH3COO]-	480.17761	222.4
[M+Na-2H]-	442.13843	193.1
[M]+	421.16321	193.1
[M]-	421.16431	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.17104

198.4

[M+Na]+

444.15298

201.1

[M-H]-

420.15648

201.7

[M+NH4]+

439.19758

204.4

[M+K]+

460.12692

196.3

[M+H-H2O]+

404.16102

188.5

[M+HCOO]-

466.16196

206.3

[M+CH3COO]-

480.17761

222.4

[M+Na-2H]-

442.13843

193.1

[M]+

421.16321

193.1

[M]-

421.16431

193.1

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

Schembl6441828

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe