PubChemLite - Chembl2315670 (C26H28FN5O4)

Structural Information

Molecular Formula

SMILES

CN(C)CCNC(=O)C1=C2C(=C(C=C1)F)C(=CN2)C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C26H28FN5O4/c1-30(2)11-10-28-24(34)18-8-9-20(27)21-19(16-29-22(18)21)23(33)26(36)32-14-12-31(13-15-32)25(35)17-6-4-3-5-7-17/h3-9,16,29H,10-15H2,1-2H3,(H,28,34)

InChIKey

SKRVKNLFPOFOCT-UHFFFAOYSA-N

Compound name

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-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]+	494.21980	215.4
[M+Na]+	516.20174	217.7
[M-H]-	492.20524	220.3
[M+NH4]+	511.24634	219.3
[M+K]+	532.17568	213.2
[M+H-H2O]+	476.20978	203.2
[M+HCOO]-	538.21072	228.0
[M+CH3COO]-	552.22637	245.5
[M+Na-2H]-	514.18719	211.5
[M]+	493.21197	213.2
[M]-	493.21307	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.21980

215.4

[M+Na]+

516.20174

217.7

[M-H]-

492.20524

220.3

[M+NH4]+

511.24634

219.3

[M+K]+

532.17568

213.2

[M+H-H2O]+

476.20978

203.2

[M+HCOO]-

538.21072

228.0

[M+CH3COO]-

552.22637

245.5

[M+Na-2H]-

514.18719

211.5

[M]+

493.21197

213.2

[M]-

493.21307

213.2

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

Chembl2315670

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe