PubChemLite - Ipi-549 (C30H24N8O2)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=CC2=C(C(=CC=C2)C#CC3=CN(N=C3)C)C(=O)N1C4=CC=CC=C4)NC(=O)C5=C6N=CC=CN6N=C5N

InChI

InChI=1S/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)/t19-/m0/s1

InChIKey

XUMALORDVCFWKV-IBGZPJMESA-N

Compound name

2-amino-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-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]+	529.20948	230.7
[M+Na]+	551.19142	246.4
[M+NH4]+	546.23602	231.5
[M+K]+	567.16536	238.7
[M-H]-	527.19492	228.6
[M+Na-2H]-	549.17687	235.2
[M]+	528.20165	231.6
[M]-	528.20275	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.20948

230.7

[M+Na]+

551.19142

246.4

[M+NH4]+

546.23602

231.5

[M+K]+

567.16536

238.7

[M-H]-

527.19492

228.6

[M+Na-2H]-

549.17687

235.2

[M]+

528.20165

231.6

[M]-

528.20275

231.6

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

Ipi-549

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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