PubChemLite - Irpagratinib (C28H32F2N6O5)

Structural Information

Molecular Formula

SMILES

CC1(CN(C1)C2=C3C(=CC(=N2)C4=C(C(=CC(=C4F)OC)OC)F)C=NC(=N3)N[C@@H]5COCC[C@@H]5NC(=O)C=C)OC

InChI

InChI=1S/C28H32F2N6O5/c1-6-21(37)32-16-7-8-41-12-18(16)34-27-31-11-15-9-17(22-23(29)19(38-3)10-20(39-4)24(22)30)33-26(25(15)35-27)36-13-28(2,14-36)40-5/h6,9-11,16,18H,1,7-8,12-14H2,2-5H3,(H,32,37)(H,31,34,35)/t16-,18+/m0/s1

InChIKey

PGRHEHZIRYNZDV-FUHWJXTLSA-N

Compound name

N-[(3S,4S)-3-[[6-(2,6-difluoro-3,5-dimethoxyphenyl)-8-(3-methoxy-3-methylazetidin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxan-4-yl]prop-2-enamide

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]+	571.24751	247.0
[M+Na]+	593.22945	251.0
[M-H]-	569.23295	251.9
[M+NH4]+	588.27405	239.7
[M+K]+	609.20339	250.3
[M+H-H2O]+	553.23749	224.8
[M+HCOO]-	615.23843	254.0
[M+CH3COO]-	629.25408	264.1
[M+Na-2H]-	591.21490	243.1
[M]+	570.23968	255.4
[M]-	570.24078	255.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.24751

247.0

[M+Na]+

593.22945

251.0

[M-H]-

569.23295

251.9

[M+NH4]+

588.27405

239.7

[M+K]+

609.20339

250.3

[M+H-H2O]+

553.23749

224.8

[M+HCOO]-

615.23843

254.0

[M+CH3COO]-

629.25408

264.1

[M+Na-2H]-

591.21490

243.1

[M]+

570.23968

255.4

[M]-

570.24078

255.4

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

Irpagratinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe