PubChemLite - Pemigatinib (C24H27F2N5O4)

Structural Information

Molecular Formula

SMILES

CCN1C2=C3C=C(NC3=NC=C2CN(C1=O)C4=C(C(=CC(=C4F)OC)OC)F)CN5CCOCC5

InChI

InChI=1S/C24H27F2N5O4/c1-4-30-21-14(11-27-23-16(21)9-15(28-23)13-29-5-7-35-8-6-29)12-31(24(30)32)22-19(25)17(33-2)10-18(34-3)20(22)26/h9-11H,4-8,12-13H2,1-3H3,(H,27,28)

InChIKey

HCDMJFOHIXMBOV-UHFFFAOYSA-N

Compound name

11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-ethyl-4-(morpholin-4-ylmethyl)-5,7,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-12-one

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]+	488.21040	224.2
[M+Na]+	510.19234	236.3
[M+NH4]+	505.23694	227.0
[M+K]+	526.16628	231.8
[M-H]-	486.19584	225.2
[M+Na-2H]-	508.17779	224.4
[M]+	487.20257	225.9
[M]-	487.20367	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.21040

224.2

[M+Na]+

510.19234

236.3

[M+NH4]+

505.23694

227.0

[M+K]+

526.16628

231.8

[M-H]-

486.19584

225.2

[M+Na-2H]-

508.17779

224.4

[M]+

487.20257

225.9

[M]-

487.20367

225.9

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

Pemigatinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe