PubChemLite - (2r)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9h-purin-2-yl}amino)butan-1-ol (C24H29N7O)

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=N4

InChI

InChI=1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m1/s1

InChIKey

HOCBJBNQIQQQGT-LJQANCHMSA-N

Compound name

(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-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]+	432.25063	205.0
[M+Na]+	454.23257	211.1
[M-H]-	430.23607	208.6
[M+NH4]+	449.27717	209.1
[M+K]+	470.20651	203.3
[M+H-H2O]+	414.24061	192.3
[M+HCOO]-	476.24155	221.0
[M+CH3COO]-	490.25720	211.6
[M+Na-2H]-	452.21802	208.0
[M]+	431.24280	207.0
[M]-	431.24390	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.25063

205.0

[M+Na]+

454.23257

211.1

[M-H]-

430.23607

208.6

[M+NH4]+

449.27717

209.1

[M+K]+

470.20651

203.3

[M+H-H2O]+

414.24061

192.3

[M+HCOO]-

476.24155

221.0

[M+CH3COO]-

490.25720

211.6

[M+Na-2H]-

452.21802

208.0

[M]+

431.24280

207.0

[M]-

431.24390

207.0

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

(2r)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9h-purin-2-yl}amino)butan-1-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe