PubChemLite - Citarinostat (C24H26ClN5O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N(C2=CC=CC=C2Cl)C3=NC=C(C=N3)C(=O)NCCCCCCC(=O)NO

InChI

InChI=1S/C24H26ClN5O3/c25-20-12-7-8-13-21(20)30(19-10-4-3-5-11-19)24-27-16-18(17-28-24)23(32)26-15-9-2-1-6-14-22(31)29-33/h3-5,7-8,10-13,16-17,33H,1-2,6,9,14-15H2,(H,26,32)(H,29,31)

InChIKey

VLIUIBXPEDFJRF-UHFFFAOYSA-N

Compound name

2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-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]+	468.17970	209.6
[M+Na]+	490.16164	212.1
[M-H]-	466.16514	215.5
[M+NH4]+	485.20624	213.9
[M+K]+	506.13558	206.3
[M+H-H2O]+	450.16968	197.6
[M+HCOO]-	512.17062	225.7
[M+CH3COO]-	526.18627	239.9
[M+Na-2H]-	488.14709	212.1
[M]+	467.17187	212.5
[M]-	467.17297	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.17970

209.6

[M+Na]+

490.16164

212.1

[M-H]-

466.16514

215.5

[M+NH4]+

485.20624

213.9

[M+K]+

506.13558

206.3

[M+H-H2O]+

450.16968

197.6

[M+HCOO]-

512.17062

225.7

[M+CH3COO]-

526.18627

239.9

[M+Na-2H]-

488.14709

212.1

[M]+

467.17187

212.5

[M]-

467.17297

212.5

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

Citarinostat

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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