PubChemLite - Chembl241507 (C23H33ClN6O3)

Structural Information

Molecular Formula

SMILES

CCC1=C(C(=NC=N1)NC(C)C2=CC=C(C=C2)NC(=O)N(C)CCOCCN(C)C(=O)C)Cl

InChI

InChI=1S/C23H33ClN6O3/c1-6-20-21(24)22(26-15-25-20)27-16(2)18-7-9-19(10-8-18)28-23(32)30(5)12-14-33-13-11-29(4)17(3)31/h7-10,15-16H,6,11-14H2,1-5H3,(H,28,32)(H,25,26,27)

InChIKey

RBFDAHMGCRKENN-UHFFFAOYSA-N

Compound name

N-[2-[2-[[4-[1-[(5-chloro-6-ethylpyrimidin-4-yl)amino]ethyl]phenyl]carbamoyl-methylamino]ethoxy]ethyl]-N-methylacetamide

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]+	477.23754	217.9
[M+Na]+	499.21948	220.3
[M-H]-	475.22298	223.9
[M+NH4]+	494.26408	223.9
[M+K]+	515.19342	218.0
[M+H-H2O]+	459.22752	206.7
[M+HCOO]-	521.22846	235.3
[M+CH3COO]-	535.24411	253.0
[M+Na-2H]-	497.20493	216.4
[M]+	476.22971	225.2
[M]-	476.23081	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.23754

217.9

[M+Na]+

499.21948

220.3

[M-H]-

475.22298

223.9

[M+NH4]+

494.26408

223.9

[M+K]+

515.19342

218.0

[M+H-H2O]+

459.22752

206.7

[M+HCOO]-

521.22846

235.3

[M+CH3COO]-

535.24411

253.0

[M+Na-2H]-

497.20493

216.4

[M]+

476.22971

225.2

[M]-

476.23081

225.2

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

Chembl241507

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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