PubChemLite - Schembl1147097 (C23H28ClN7O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H28ClN7O3S/c1-14-8-7-9-16(24)21(14)30-22(33)17-13-26-23(35-17)29-19-12-18(27-15(2)28-19)25-11-6-4-3-5-10-20(32)31-34/h7-9,12-13,34H,3-6,10-11H2,1-2H3,(H,30,33)(H,31,32)(H2,25,26,27,28,29)

InChIKey

UHHSKEMLNIATAI-UHFFFAOYSA-N

Compound name

N-(2-chloro-6-methylphenyl)-2-[[6-[[7-(hydroxyamino)-7-oxoheptyl]amino]-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]+	518.17354	218.4
[M+Na]+	540.15548	222.8
[M-H]-	516.15898	223.5
[M+NH4]+	535.20008	222.0
[M+K]+	556.12942	215.4
[M+H-H2O]+	500.16352	208.2
[M+HCOO]-	562.16446	230.1
[M+CH3COO]-	576.18011	248.8
[M+Na-2H]-	538.14093	217.3
[M]+	517.16571	223.7
[M]-	517.16681	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.17354

218.4

[M+Na]+

540.15548

222.8

[M-H]-

516.15898

223.5

[M+NH4]+

535.20008

222.0

[M+K]+

556.12942

215.4

[M+H-H2O]+

500.16352

208.2

[M+HCOO]-

562.16446

230.1

[M+CH3COO]-

576.18011

248.8

[M+Na-2H]-

538.14093

217.3

[M]+

517.16571

223.7

[M]-

517.16681

223.7

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

Schembl1147097

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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