PubChemLite - Chembl350538 (C23H22ClN5OS)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC2=C1NC(=O)C3=C(N2C4CC4)N=CC(=C3)CSC5=CC(=NC(=C5)C)C)Cl

InChI

InChI=1S/C23H22ClN5OS/c1-12-6-19(24)27-22-20(12)28-23(30)18-9-15(10-25-21(18)29(22)16-4-5-16)11-31-17-7-13(2)26-14(3)8-17/h6-10,16H,4-5,11H2,1-3H3,(H,28,30)

InChIKey

SNKPYTPMXOONSA-UHFFFAOYSA-N

Compound name

5-chloro-2-cyclopropyl-13-[(2,6-dimethylpyridin-4-yl)sulfanylmethyl]-7-methyl-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

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]+	452.13063	213.1
[M+Na]+	474.11257	225.1
[M-H]-	450.11607	217.4
[M+NH4]+	469.15717	214.3
[M+K]+	490.08651	219.1
[M+H-H2O]+	434.12061	201.3
[M+HCOO]-	496.12155	216.4
[M+CH3COO]-	510.13720	219.0
[M+Na-2H]-	472.09802	211.3
[M]+	451.12280	216.4
[M]-	451.12390	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.13063

213.1

[M+Na]+

474.11257

225.1

[M-H]-

450.11607

217.4

[M+NH4]+

469.15717

214.3

[M+K]+

490.08651

219.1

[M+H-H2O]+

434.12061

201.3

[M+HCOO]-

496.12155

216.4

[M+CH3COO]-

510.13720

219.0

[M+Na-2H]-

472.09802

211.3

[M]+

451.12280

216.4

[M]-

451.12390

216.4

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

Chembl350538

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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