PubChemLite - (1s)-1-[(4-{[(2,4-diaminopyrrolo[2,3-d]pyrimidin-5-yl)methyl]methylamino}phenyl)carbonylamino]propane-1,3-dicarboxylic acid (C20H23N7O5)

Structural Information

Molecular Formula

SMILES

CN(CC1=CNC2=NC(=NC(=C12)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O

InChI

InChI=1S/C20H23N7O5/c1-27(9-11-8-23-17-15(11)16(21)25-20(22)26-17)12-4-2-10(3-5-12)18(30)24-13(19(31)32)6-7-14(28)29/h2-5,8,13H,6-7,9H2,1H3,(H,24,30)(H,28,29)(H,31,32)(H5,21,22,23,25,26)/t13-/m0/s1

InChIKey

WEVQBHGMTDGSAT-ZDUSSCGKSA-N

Compound name

(2S)-2-[[4-[(2,4-diamino-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid

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]+	442.18334	198.6
[M+Na]+	464.16528	201.9
[M-H]-	440.16878	200.3
[M+NH4]+	459.20988	203.0
[M+K]+	480.13922	199.5
[M+H-H2O]+	424.17332	188.9
[M+HCOO]-	486.17426	215.4
[M+CH3COO]-	500.18991	239.0
[M+Na-2H]-	462.15073	198.0
[M]+	441.17551	197.7
[M]-	441.17661	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.18334

198.6

[M+Na]+

464.16528

201.9

[M-H]-

440.16878

200.3

[M+NH4]+

459.20988

203.0

[M+K]+

480.13922

199.5

[M+H-H2O]+

424.17332

188.9

[M+HCOO]-

486.17426

215.4

[M+CH3COO]-

500.18991

239.0

[M+Na-2H]-

462.15073

198.0

[M]+

441.17551

197.7

[M]-

441.17661

197.7

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

(1s)-1-[(4-{[(2,4-diaminopyrrolo[2,3-d]pyrimidin-5-yl)methyl]methylamino}phenyl)carbonylamino]propane-1,3-dicarboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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