PubChemLite - Schembl1147165 (C24H31ClN8O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=NC(=NC(=C3)NCCNCCCCCC(=O)NO)C

InChI

InChI=1S/C24H31ClN8O3S/c1-15-7-6-8-17(25)22(15)32-23(35)18-14-28-24(37-18)31-20-13-19(29-16(2)30-20)27-12-11-26-10-5-3-4-9-21(34)33-36/h6-8,13-14,26,36H,3-5,9-12H2,1-2H3,(H,32,35)(H,33,34)(H2,27,28,29,30,31)

InChIKey

FVPJJDVBEPNQCD-UHFFFAOYSA-N

Compound name

N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[6-(hydroxyamino)-6-oxohexyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-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]+	547.20008	223.1
[M+Na]+	569.18202	226.0
[M-H]-	545.18552	228.0
[M+NH4]+	564.22662	225.2
[M+K]+	585.15596	218.8
[M+H-H2O]+	529.19006	212.4
[M+HCOO]-	591.19100	235.5
[M+CH3COO]-	605.20665	257.0
[M+Na-2H]-	567.16747	223.0
[M]+	546.19225	228.1
[M]-	546.19335	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.20008

223.1

[M+Na]+

569.18202

226.0

[M-H]-

545.18552

228.0

[M+NH4]+

564.22662

225.2

[M+K]+

585.15596

218.8

[M+H-H2O]+

529.19006

212.4

[M+HCOO]-

591.19100

235.5

[M+CH3COO]-

605.20665

257.0

[M+Na-2H]-

567.16747

223.0

[M]+

546.19225

228.1

[M]-

546.19335

228.1

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

Schembl1147165

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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