PubChemLite - 5-fluoro-3-phenyl-2-((1s)-1-((9-(tetrahydro-2h-pyran-2-yl)-9h-purin-6-yl)amino)propyl)quinazolin-4(3h)-one (C27H26FN7O2)

Structural Information

Molecular Formula

SMILES

CC[C@@H](C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC=CC=C3)NC4=C5C(=NC=N4)N(C=N5)C6CCCCO6

InChI

InChI=1S/C27H26FN7O2/c1-2-19(32-24-23-26(30-15-29-24)34(16-31-23)21-13-6-7-14-37-21)25-33-20-12-8-11-18(28)22(20)27(36)35(25)17-9-4-3-5-10-17/h3-5,8-12,15-16,19,21H,2,6-7,13-14H2,1H3,(H,29,30,32)/t19-,21?/m0/s1

InChIKey

GFKORMSDKZQBMQ-ZQRQZVKFSA-N

Compound name

5-fluoro-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one

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]+	500.22048	221.6
[M+Na]+	522.20242	229.3
[M-H]-	498.20592	227.6
[M+NH4]+	517.24702	221.1
[M+K]+	538.17636	220.4
[M+H-H2O]+	482.21046	205.2
[M+HCOO]-	544.21140	230.7
[M+CH3COO]-	558.22705	226.5
[M+Na-2H]-	520.18787	222.3
[M]+	499.21265	220.4
[M]-	499.21375	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.22048

221.6

[M+Na]+

522.20242

229.3

[M-H]-

498.20592

227.6

[M+NH4]+

517.24702

221.1

[M+K]+

538.17636

220.4

[M+H-H2O]+

482.21046

205.2

[M+HCOO]-

544.21140

230.7

[M+CH3COO]-

558.22705

226.5

[M+Na-2H]-

520.18787

222.3

[M]+

499.21265

220.4

[M]-

499.21375

220.4

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

5-fluoro-3-phenyl-2-((1s)-1-((9-(tetrahydro-2h-pyran-2-yl)-9h-purin-6-yl)amino)propyl)quinazolin-4(3h)-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe