PubChemLite - Chembl239173 (C23H32ClN5O4)

Structural Information

Molecular Formula

SMILES

CCC1=C(C(=NC=N1)NC(C)C2=CC=C(C=C2)OC(=O)NCCCOCCCNC(=O)C)Cl

InChI

InChI=1S/C23H32ClN5O4/c1-4-20-21(24)22(28-15-27-20)29-16(2)18-7-9-19(10-8-18)33-23(31)26-12-6-14-32-13-5-11-25-17(3)30/h7-10,15-16H,4-6,11-14H2,1-3H3,(H,25,30)(H,26,31)(H,27,28,29)

InChIKey

VSNICPQDCXAGCS-UHFFFAOYSA-N

Compound name

[4-[1-[(5-chloro-6-ethylpyrimidin-4-yl)amino]ethyl]phenyl] N-[3-(3-acetamidopropoxy)propyl]carbamate

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]+	478.22158	215.3
[M+Na]+	500.20352	218.0
[M-H]-	476.20702	218.4
[M+NH4]+	495.24812	220.2
[M+K]+	516.17746	213.5
[M+H-H2O]+	460.21156	204.3
[M+HCOO]-	522.21250	230.8
[M+CH3COO]-	536.22815	243.7
[M+Na-2H]-	498.18897	214.8
[M]+	477.21375	222.0
[M]-	477.21485	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.22158

215.3

[M+Na]+

500.20352

218.0

[M-H]-

476.20702

218.4

[M+NH4]+

495.24812

220.2

[M+K]+

516.17746

213.5

[M+H-H2O]+

460.21156

204.3

[M+HCOO]-

522.21250

230.8

[M+CH3COO]-

536.22815

243.7

[M+Na-2H]-

498.18897

214.8

[M]+

477.21375

222.0

[M]-

477.21485

222.0

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

Chembl239173

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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