PubChemLite - Chembl293099 (C24H20Cl2N6O2S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)C2=CC=C(C=C2)C#N)C(=O)N[C@H](C)[C@](CN3C=NC=N3)(C4=C(C=C(C=C4)Cl)Cl)O

InChI

InChI=1S/C24H20Cl2N6O2S/c1-14-21(35-23(30-14)17-5-3-16(10-27)4-6-17)22(33)31-15(2)24(34,11-32-13-28-12-29-32)19-8-7-18(25)9-20(19)26/h3-9,12-13,15,34H,11H2,1-2H3,(H,31,33)/t15-,24-/m1/s1

InChIKey

SCVLNGNKHSSDEJ-OYLFLEFRSA-N

Compound name

2-(4-cyanophenyl)-N-[(2R,3R)-3-(2,4-dichlorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-methyl-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]+	527.08178	228.6
[M+Na]+	549.06372	239.1
[M-H]-	525.06722	233.3
[M+NH4]+	544.10832	232.4
[M+K]+	565.03766	230.3
[M+H-H2O]+	509.07176	211.8
[M+HCOO]-	571.07270	229.1
[M+CH3COO]-	585.08835	233.2
[M+Na-2H]-	547.04917	223.1
[M]+	526.07395	229.6
[M]-	526.07505	229.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.08178

228.6

[M+Na]+

549.06372

239.1

[M-H]-

525.06722

233.3

[M+NH4]+

544.10832

232.4

[M+K]+

565.03766

230.3

[M+H-H2O]+

509.07176

211.8

[M+HCOO]-

571.07270

229.1

[M+CH3COO]-

585.08835

233.2

[M+Na-2H]-

547.04917

223.1

[M]+

526.07395

229.6

[M]-

526.07505

229.6

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

Chembl293099

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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