CID 4369434

(2r)-1-[(5,6-diphenyl-7h-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol

Structural Information

Molecular Formula

SMILES

C[C@H](CNC1=NC=NC2=C1C(=C(N2)C3=CC=CC=C3)C4=CC=CC=C4)O

InChI

InChI=1S/C21H20N4O/c1-14(26)12-22-20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)25-21(18)24-13-23-20/h2-11,13-14,26H,12H2,1H3,(H2,22,23,24,25)/t14-/m1/s1

InChIKey

VBASHTSSQNDDAS-CQSZACIVSA-N

Compound name

(2R)-1-[(5,6-diphenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-2-ol

Related CIDs

2D Structure

1
Annotation Hits: 0
References: 2
Patents: 344.1637 Da
Monoisotopic Mass: 4.0
XlogP (predicted)

Profile

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]+	345.17098	180.8
[M+Na]+	367.15292	188.4
[M-H]-	343.15642	185.6
[M+NH4]+	362.19752	190.7
[M+K]+	383.12686	180.3
[M+H-H2O]+	327.16096	170.2
[M+HCOO]-	389.16190	199.2
[M+CH3COO]-	403.17755	189.9
[M+Na-2H]-	365.13837	185.5
[M]+	344.16315	179.9
[M]-	344.16425	179.9

Literature stripe

Patent stripe