PubChemLite - Brn 5658015 (C23H27N5O2S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CSC(=N1)NC(=NC2CCCCC2)NC3=CC(=NC4=CC=CC=C43)C

InChI

InChI=1S/C23H27N5O2S/c1-3-30-21(29)20-14-31-23(27-20)28-22(25-16-9-5-4-6-10-16)26-19-13-15(2)24-18-12-8-7-11-17(18)19/h7-8,11-14,16H,3-6,9-10H2,1-2H3,(H2,24,25,26,27,28)

InChIKey

MKQCTDFHNGWRNK-UHFFFAOYSA-N

Compound name

ethyl 2-[[N'-cyclohexyl-N-(2-methylquinolin-4-yl)carbamimidoyl]amino]-1,3-thiazole-4-carboxylate

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]+	438.19582	201.3
[M+Na]+	460.17776	211.6
[M+NH4]+	455.22236	207.9
[M+K]+	476.15170	204.4
[M-H]-	436.18126	207.7
[M+Na-2H]-	458.16321	208.9
[M]+	437.18799	204.7
[M]-	437.18909	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

438.19582

201.3

[M+Na]+

460.17776

211.6

[M+NH4]+

455.22236

207.9

[M+K]+

476.15170

204.4

[M-H]-

436.18126

207.7

[M+Na-2H]-

458.16321

208.9

[M]+

437.18799

204.7

[M]-

437.18909

204.7

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

Brn 5658015

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe