PubChemLite - Talmapimod (C27H30ClFN4O3)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN([C@H](CN1C(=O)C2=C(C=C3C(=C2)C(=CN3C)C(=O)C(=O)N(C)C)Cl)C)CC4=CC=C(C=C4)F

InChI

InChI=1S/C27H30ClFN4O3/c1-16-13-33(17(2)12-32(16)14-18-6-8-19(29)9-7-18)26(35)21-10-20-22(25(34)27(36)30(3)4)15-31(5)24(20)11-23(21)28/h6-11,15-17H,12-14H2,1-5H3/t16-,17+/m0/s1

InChIKey

ZMELOYOKMZBMRB-DLBZAZTESA-N

Compound name

2-[6-chloro-5-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazine-1-carbonyl]-1-methylindol-3-yl]-N,N-dimethyl-2-oxoacetamide

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]+	513.20632	223.9
[M+Na]+	535.18826	231.7
[M-H]-	511.19176	231.0
[M+NH4]+	530.23286	230.4
[M+K]+	551.16220	225.4
[M+H-H2O]+	495.19630	212.4
[M+HCOO]-	557.19724	232.5
[M+CH3COO]-	571.21289	251.9
[M+Na-2H]-	533.17371	216.1
[M]+	512.19849	228.4
[M]-	512.19959	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

513.20632

223.9

[M+Na]+

535.18826

231.7

[M-H]-

511.19176

231.0

[M+NH4]+

530.23286

230.4

[M+K]+

551.16220

225.4

[M+H-H2O]+

495.19630

212.4

[M+HCOO]-

557.19724

232.5

[M+CH3COO]-

571.21289

251.9

[M+Na-2H]-

533.17371

216.1

[M]+

512.19849

228.4

[M]-

512.19959

228.4

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

Talmapimod

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe