PubChemLite - Chembl192835 (C23H25N5O3)

Structural Information

Molecular Formula

SMILES

CC1=C2C(=NC(=NC2=NC=C1CC3=C(C=CC(=C3)C#CCCCCC(=O)O)OC)N)N

InChI

InChI=1S/C23H25N5O3/c1-14-17(13-26-22-20(14)21(24)27-23(25)28-22)12-16-11-15(9-10-18(16)31-2)7-5-3-4-6-8-19(29)30/h9-11,13H,3-4,6,8,12H2,1-2H3,(H,29,30)(H4,24,25,26,27,28)

InChIKey

KGIGVDGEORZUCT-UHFFFAOYSA-N

Compound name

7-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]hept-6-ynoic 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]+	420.20302	206.1
[M+Na]+	442.18496	214.5
[M-H]-	418.18846	204.4
[M+NH4]+	437.22956	210.3
[M+K]+	458.15890	206.5
[M+H-H2O]+	402.19300	189.1
[M+HCOO]-	464.19394	216.0
[M+CH3COO]-	478.20959	235.0
[M+Na-2H]-	440.17041	204.3
[M]+	419.19519	201.2
[M]-	419.19629	201.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.20302

206.1

[M+Na]+

442.18496

214.5

[M-H]-

418.18846

204.4

[M+NH4]+

437.22956

210.3

[M+K]+

458.15890

206.5

[M+H-H2O]+

402.19300

189.1

[M+HCOO]-

464.19394

216.0

[M+CH3COO]-

478.20959

235.0

[M+Na-2H]-

440.17041

204.3

[M]+

419.19519

201.2

[M]-

419.19629

201.2

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

Chembl192835

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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