PubChemLite - Chembl262953 (C21H23N7O5)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC2=C(N=C(N=C2N=C1)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O

InChI

InChI=1S/C21H23N7O5/c1-28(10-11-8-14-17(22)26-21(23)27-18(14)24-9-11)13-4-2-12(3-5-13)19(31)25-15(20(32)33)6-7-16(29)30/h2-5,8-9,15H,6-7,10H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,22,23,24,26,27)

InChIKey

DSXZZNYIRMPBTN-UHFFFAOYSA-N

Compound name

2-[[4-[(2,4-diaminopyrido[2,3-d]pyrimidin-6-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]+	454.18334	203.2
[M+Na]+	476.16528	205.9
[M-H]-	452.16878	205.0
[M+NH4]+	471.20988	205.7
[M+K]+	492.13922	203.8
[M+H-H2O]+	436.17332	192.3
[M+HCOO]-	498.17426	218.8
[M+CH3COO]-	512.18991	244.6
[M+Na-2H]-	474.15073	204.0
[M]+	453.17551	202.1
[M]-	453.17661	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.18334

203.2

[M+Na]+

476.16528

205.9

[M-H]-

452.16878

205.0

[M+NH4]+

471.20988

205.7

[M+K]+

492.13922

203.8

[M+H-H2O]+

436.17332

192.3

[M+HCOO]-

498.17426

218.8

[M+CH3COO]-

512.18991

244.6

[M+Na-2H]-

474.15073

204.0

[M]+

453.17551

202.1

[M]-

453.17661

202.1

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

Chembl262953

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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