PubChemLite - Nsc169531 (C21H24N8O6)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)N(CCO)CC2=CN=C3C(=N2)C(=NC(=N3)N)N

InChI

InChI=1S/C21H24N8O6/c22-17-16-18(28-21(23)27-17)24-9-12(25-16)10-29(7-8-30)13-3-1-11(2-4-13)19(33)26-14(20(34)35)5-6-15(31)32/h1-4,9,14,30H,5-8,10H2,(H,26,33)(H,31,32)(H,34,35)(H4,22,23,24,27,28)

InChIKey

BKJRBJFAWQCYRB-UHFFFAOYSA-N

Compound name

2-[[4-[(2,4-diaminopteridin-6-yl)methyl-(2-hydroxyethyl)amino]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]+	485.18918	206.6
[M+Na]+	507.17112	208.6
[M-H]-	483.17462	206.2
[M+NH4]+	502.21572	205.8
[M+K]+	523.14506	206.6
[M+H-H2O]+	467.17916	195.6
[M+HCOO]-	529.18010	219.8
[M+CH3COO]-	543.19575	247.9
[M+Na-2H]-	505.15657	208.2
[M]+	484.18135	205.7
[M]-	484.18245	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.18918

206.6

[M+Na]+

507.17112

208.6

[M-H]-

483.17462

206.2

[M+NH4]+

502.21572

205.8

[M+K]+

523.14506

206.6

[M+H-H2O]+

467.17916

195.6

[M+HCOO]-

529.18010

219.8

[M+CH3COO]-

543.19575

247.9

[M+Na-2H]-

505.15657

208.2

[M]+

484.18135

205.7

[M]-

484.18245

205.7

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

Nsc169531

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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