PubChemLite - 6-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl}hex-5-ynoic acid (C22H23N5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H23N5O3/c1-13-16(12-25-21-19(13)20(23)26-22(24)27-21)10-15-11-17(30-2)9-8-14(15)6-4-3-5-7-18(28)29/h8-9,11-12H,3,5,7,10H2,1-2H3,(H,28,29)(H4,23,24,25,26,27)

InChIKey

MAWHZPJVFGJFTF-UHFFFAOYSA-N

Compound name

6-[2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl]hex-5-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]+	406.18736	202.6
[M+Na]+	428.16930	211.4
[M-H]-	404.17280	201.0
[M+NH4]+	423.21390	207.2
[M+K]+	444.14324	203.5
[M+H-H2O]+	388.17734	185.7
[M+HCOO]-	450.17828	212.8
[M+CH3COO]-	464.19393	232.4
[M+Na-2H]-	426.15475	201.1
[M]+	405.17953	197.3
[M]-	405.18063	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

406.18736

202.6

[M+Na]+

428.16930

211.4

[M-H]-

404.17280

201.0

[M+NH4]+

423.21390

207.2

[M+K]+

444.14324

203.5

[M+H-H2O]+

388.17734

185.7

[M+HCOO]-

450.17828

212.8

[M+CH3COO]-

464.19393

232.4

[M+Na-2H]-

426.15475

201.1

[M]+

405.17953

197.3

[M]-

405.18063

197.3

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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