PubChemLite - Chembl2315368 (C25H22FN5O4S)

Structural Information

Molecular Formula

SMILES

C1CSC(=N1)NC(=O)C2=C3C(=C(C=C2)F)C(=CN3)C(=O)C(=O)N4CCN(CC4)C(=O)C5=CC=CC=C5

InChI

InChI=1S/C25H22FN5O4S/c26-18-7-6-16(22(33)29-25-27-8-13-36-25)20-19(18)17(14-28-20)21(32)24(35)31-11-9-30(10-12-31)23(34)15-4-2-1-3-5-15/h1-7,14,28H,8-13H2,(H,27,29,33)

InChIKey

TXPWZDQWLMEXJS-UHFFFAOYSA-N

Compound name

3-[2-(4-benzoylpiperazin-1-yl)-2-oxoacetyl]-N-(4,5-dihydro-1,3-thiazol-2-yl)-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]+	508.14494	213.6
[M+Na]+	530.12688	217.7
[M-H]-	506.13038	220.2
[M+NH4]+	525.17148	217.8
[M+K]+	546.10082	211.9
[M+H-H2O]+	490.13492	203.6
[M+HCOO]-	552.13586	220.3
[M+CH3COO]-	566.15151	218.9
[M+Na-2H]-	528.11233	207.4
[M]+	507.13711	211.2
[M]-	507.13821	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.14494

213.6

[M+Na]+

530.12688

217.7

[M-H]-

506.13038

220.2

[M+NH4]+

525.17148

217.8

[M+K]+

546.10082

211.9

[M+H-H2O]+

490.13492

203.6

[M+HCOO]-

552.13586

220.3

[M+CH3COO]-

566.15151

218.9

[M+Na-2H]-

528.11233

207.4

[M]+

507.13711

211.2

[M]-

507.13821

211.2

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

Chembl2315368

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe