PubChemLite - Chembl461557 (C25H30N6O)

Structural Information

Molecular Formula

SMILES

CC[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=C(C=C3)C4=CC=CC=C4

InChI

InChI=1S/C25H30N6O/c1-4-21(15-32)28-25-29-23(22-24(30-25)31(16-27-22)17(2)3)26-14-18-10-12-20(13-11-18)19-8-6-5-7-9-19/h5-13,16-17,21,32H,4,14-15H2,1-3H3,(H2,26,28,29,30)/t21-/m1/s1

InChIKey

BRJSFOFBYVFKCP-OAQYLSRUSA-N

Compound name

(2R)-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol

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]+	431.25538	207.4
[M+Na]+	453.23732	221.1
[M+NH4]+	448.28192	212.8
[M+K]+	469.21126	215.2
[M-H]-	429.24082	212.5
[M+Na-2H]-	451.22277	215.6
[M]+	430.24755	210.7
[M]-	430.24865	210.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.25538

207.4

[M+Na]+

453.23732

221.1

[M+NH4]+

448.28192

212.8

[M+K]+

469.21126

215.2

[M-H]-

429.24082

212.5

[M+Na-2H]-

451.22277

215.6

[M]+

430.24755

210.7

[M]-

430.24865

210.7

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

Chembl461557

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe