PubChemLite - [3-[(2e)-2-[2-chloro-5-(2,4-diamino-6-ethyl-pyrimidin-5-yl)phenyl]iminohydrazino]-4-phenyl-butyl] acetate (C24H28ClN7O2)

Structural Information

Molecular Formula

SMILES

CCC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)Cl)NN=NC(CCOC(=O)C)CC3=CC=CC=C3

InChI

InChI=1S/C24H28ClN7O2/c1-3-20-22(23(26)29-24(27)28-20)17-9-10-19(25)21(14-17)31-32-30-18(11-12-34-15(2)33)13-16-7-5-4-6-8-16/h4-10,14,18H,3,11-13H2,1-2H3,(H,30,31)(H4,26,27,28,29)

InChIKey

NMNWBBDVAJVIMA-UHFFFAOYSA-N

Compound name

[3-[[2-chloro-5-(2,4-diamino-6-ethylpyrimidin-5-yl)anilino]diazenyl]-4-phenylbutyl] acetate

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]+	482.20658	219.3
[M+Na]+	504.18852	224.2
[M-H]-	480.19202	227.9
[M+NH4]+	499.23312	224.3
[M+K]+	520.16246	218.5
[M+H-H2O]+	464.19656	206.8
[M+HCOO]-	526.19750	239.8
[M+CH3COO]-	540.21315	254.7
[M+Na-2H]-	502.17397	220.2
[M]+	481.19875	223.0
[M]-	481.19985	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.20658

219.3

[M+Na]+

504.18852

224.2

[M-H]-

480.19202

227.9

[M+NH4]+

499.23312

224.3

[M+K]+

520.16246

218.5

[M+H-H2O]+

464.19656

206.8

[M+HCOO]-

526.19750

239.8

[M+CH3COO]-

540.21315

254.7

[M+Na-2H]-

502.17397

220.2

[M]+

481.19875

223.0

[M]-

481.19985

223.0

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

[3-[(2e)-2-[2-chloro-5-(2,4-diamino-6-ethyl-pyrimidin-5-yl)phenyl]iminohydrazino]-4-phenyl-butyl] acetate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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