PubChemLite - 6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}hexanoic acid (C22H27N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H27N5O4/c1-13-15(12-25-21-19(13)20(23)26-22(24)27-21)10-14-11-16(7-8-17(14)30-2)31-9-5-3-4-6-18(28)29/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,28,29)(H4,23,24,25,26,27)

InChIKey

MMMXXNOXIQPQHJ-UHFFFAOYSA-N

Compound name

6-[3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy]hexanoic 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]+	426.21358	206.1
[M+Na]+	448.19552	212.8
[M-H]-	424.19902	207.7
[M+NH4]+	443.24012	211.4
[M+K]+	464.16946	207.3
[M+H-H2O]+	408.20356	194.7
[M+HCOO]-	470.20450	222.3
[M+CH3COO]-	484.22015	234.6
[M+Na-2H]-	446.18097	206.7
[M]+	425.20575	209.6
[M]-	425.20685	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.21358

206.1

[M+Na]+

448.19552

212.8

[M-H]-

424.19902

207.7

[M+NH4]+

443.24012

211.4

[M+K]+

464.16946

207.3

[M+H-H2O]+

408.20356

194.7

[M+HCOO]-

470.20450

222.3

[M+CH3COO]-

484.22015

234.6

[M+Na-2H]-

446.18097

206.7

[M]+

425.20575

209.6

[M]-

425.20685

209.6

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

6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}hexanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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