PubChemLite - Icovamenib (C31H34N8O3)

Structural Information

Molecular Formula

SMILES

C=CC(=O)N[C@@H]1CCCN(C1)CC2=CC(=NC=C2)C(=O)NC3=CC=C(C=C3)C4=CC5=C(N4)N=CN=C5N6CCOCC6

InChI

InChI=1S/C31H34N8O3/c1-2-28(40)35-24-4-3-11-38(19-24)18-21-9-10-32-27(16-21)31(41)36-23-7-5-22(6-8-23)26-17-25-29(37-26)33-20-34-30(25)39-12-14-42-15-13-39/h2,5-10,16-17,20,24H,1,3-4,11-15,18-19H2,(H,35,40)(H,36,41)(H,33,34,37)/t24-/m1/s1

InChIKey

CPRLHPSXWZTPMC-XMMPIXPASA-N

Compound name

N-[4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]-4-[[(3R)-3-(prop-2-enoylamino)piperidin-1-yl]methyl]pyridine-2-carboxamide

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]+	567.28268	231.1
[M+Na]+	589.26462	231.7
[M-H]-	565.26812	237.7
[M+NH4]+	584.30922	224.9
[M+K]+	605.23856	223.6
[M+H-H2O]+	549.27266	215.2
[M+HCOO]-	611.27360	236.8
[M+CH3COO]-	625.28925	232.6
[M+Na-2H]-	587.25007	229.0
[M]+	566.27485	223.6
[M]-	566.27595	223.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.28268

231.1

[M+Na]+

589.26462

231.7

[M-H]-

565.26812

237.7

[M+NH4]+

584.30922

224.9

[M+K]+

605.23856

223.6

[M+H-H2O]+

549.27266

215.2

[M+HCOO]-

611.27360

236.8

[M+CH3COO]-

625.28925

232.6

[M+Na-2H]-

587.25007

229.0

[M]+

566.27485

223.6

[M]-

566.27595

223.6

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

Icovamenib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe