PubChemLite - N-(1-adamantyl)-4-[(2,4-diaminopyrido[3,2-d]pyrimidin-6-yl)methyl-methyl-amino]benzamide (C26H31N7O)

Structural Information

Molecular Formula

SMILES

CN(CC1=NC2=C(C=C1)N=C(N=C2N)N)C3=CC=C(C=C3)C(=O)NC45CC6CC(C4)CC(C6)C5

InChI

InChI=1S/C26H31N7O/c1-33(14-19-4-7-21-22(29-19)23(27)31-25(28)30-21)20-5-2-18(3-6-20)24(34)32-26-11-15-8-16(12-26)10-17(9-15)13-26/h2-7,15-17H,8-14H2,1H3,(H,32,34)(H4,27,28,30,31)

InChIKey

KFMUOAXPUNWVCL-UHFFFAOYSA-N

Compound name

N-(1-adamantyl)-4-[(2,4-diaminopyrido[3,2-d]pyrimidin-6-yl)methyl-methylamino]benzamide

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]+	458.26628	193.6
[M+Na]+	480.24822	193.0
[M-H]-	456.25172	191.2
[M+NH4]+	475.29282	204.1
[M+K]+	496.22216	188.8
[M+H-H2O]+	440.25626	180.0
[M+HCOO]-	502.25720	197.1
[M+CH3COO]-	516.27285	196.7
[M+Na-2H]-	478.23367	203.7
[M]+	457.25845	191.4
[M]-	457.25955	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.26628

193.6

[M+Na]+

480.24822

193.0

[M-H]-

456.25172

191.2

[M+NH4]+

475.29282

204.1

[M+K]+

496.22216

188.8

[M+H-H2O]+

440.25626

180.0

[M+HCOO]-

502.25720

197.1

[M+CH3COO]-

516.27285

196.7

[M+Na-2H]-

478.23367

203.7

[M]+

457.25845

191.4

[M]-

457.25955

191.4

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

N-(1-adamantyl)-4-[(2,4-diaminopyrido[3,2-d]pyrimidin-6-yl)methyl-methyl-amino]benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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