PubChemLite - Astx029 (C29H31ClFN5O5)

Structural Information

Molecular Formula

SMILES

C[C@H](C(=O)N[C@H](CO)C1=CC(=CC(=C1)F)OC)N2CC3=C(C2=O)C=C(C=C3)C4=NC(=NC=C4Cl)NC5CCOCC5

InChI

InChI=1S/C29H31ClFN5O5/c1-16(27(38)34-25(15-37)19-9-20(31)12-22(10-19)40-2)36-14-18-4-3-17(11-23(18)28(36)39)26-24(30)13-32-29(35-26)33-21-5-7-41-8-6-21/h3-4,9-13,16,21,25,37H,5-8,14-15H2,1-2H3,(H,34,38)(H,32,33,35)/t16-,25-/m1/s1

InChIKey

BVRGQPJKSKKGIH-PUAOIOHZSA-N

Compound name

(2R)-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(3-fluoro-5-methoxyphenyl)-2-hydroxyethyl]propanamide

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]+	584.20705	236.3
[M+Na]+	606.18899	239.0
[M-H]-	582.19249	243.3
[M+NH4]+	601.23359	235.5
[M+K]+	622.16293	234.3
[M+H-H2O]+	566.19703	223.3
[M+HCOO]-	628.19797	240.8
[M+CH3COO]-	642.21362	239.8
[M+Na-2H]-	604.17444	230.8
[M]+	583.19922	236.5
[M]-	583.20032	236.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.20705

236.3

[M+Na]+

606.18899

239.0

[M-H]-

582.19249

243.3

[M+NH4]+

601.23359

235.5

[M+K]+

622.16293

234.3

[M+H-H2O]+

566.19703

223.3

[M+HCOO]-

628.19797

240.8

[M+CH3COO]-

642.21362

239.8

[M+Na-2H]-

604.17444

230.8

[M]+

583.19922

236.5

[M]-

583.20032

236.5

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

Astx029

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe