PubChemLite - Lx7101 (C23H29N7O3)

Structural Information

Molecular Formula

SMILES

CC1=CNC2=C1C(=NC=N2)N3CCC(CC3)(CN)C(=O)NC4=CC(=CC=C4)OC(=O)N(C)C

InChI

InChI=1S/C23H29N7O3/c1-15-12-25-19-18(15)20(27-14-26-19)30-9-7-23(13-24,8-10-30)21(31)28-16-5-4-6-17(11-16)33-22(32)29(2)3/h4-6,11-12,14H,7-10,13,24H2,1-3H3,(H,28,31)(H,25,26,27)

InChIKey

PWPNYABQEOGNNC-UHFFFAOYSA-N

Compound name

[3-[[4-(aminomethyl)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]phenyl] N,N-dimethylcarbamate

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]+	452.24048	204.4
[M+Na]+	474.22242	213.6
[M+NH4]+	469.26702	209.2
[M+K]+	490.19636	209.6
[M-H]-	450.22592	207.8
[M+Na-2H]-	472.20787	211.0
[M]+	451.23265	206.2
[M]-	451.23375	206.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.24048

204.4

[M+Na]+

474.22242

213.6

[M+NH4]+

469.26702

209.2

[M+K]+

490.19636

209.6

[M-H]-

450.22592

207.8

[M+Na-2H]-

472.20787

211.0

[M]+

451.23265

206.2

[M]-

451.23375

206.2

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

Lx7101

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe