PubChemLite - Az4800 (C24H29N5O3)

Structural Information

Molecular Formula

SMILES

CC1=CN(C=N1)C2=C(C=C(C=C2)NC3=NC4=C(COCC4)C(=N3)COC5CCCC5)OC

InChI

InChI=1S/C24H29N5O3/c1-16-12-29(15-25-16)22-8-7-17(11-23(22)30-2)26-24-27-20-9-10-31-13-19(20)21(28-24)14-32-18-5-3-4-6-18/h7-8,11-12,15,18H,3-6,9-10,13-14H2,1-2H3,(H,26,27,28)

InChIKey

RMRFSIAFQBYBSN-UHFFFAOYSA-N

Compound name

4-(cyclopentyloxymethyl)-N-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-amine

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]+	436.23433	206.4
[M+Na]+	458.21627	219.0
[M+NH4]+	453.26087	212.4
[M+K]+	474.19021	215.9
[M-H]-	434.21977	213.5
[M+Na-2H]-	456.20172	212.5
[M]+	435.22650	210.1
[M]-	435.22760	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.23433

206.4

[M+Na]+

458.21627

219.0

[M+NH4]+

453.26087

212.4

[M+K]+

474.19021

215.9

[M-H]-

434.21977

213.5

[M+Na-2H]-

456.20172

212.5

[M]+

435.22650

210.1

[M]-

435.22760

210.1

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

Az4800

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe