PubChemLite - Glecirasib (C31H26ClF4N7O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NC=C1)C(C)C)N2C3=NC(=C(C=C3C(=C(C2=O)C#N)N4CCN(CC4)C(=O)C=C)Cl)C5=C(C(=C(C(=C5F)F)F)F)N

InChI

InChI=1S/C31H26ClF4N7O2/c1-5-19(44)41-8-10-42(11-9-41)29-16-12-18(32)27(20-21(33)22(34)23(35)24(36)25(20)38)40-30(16)43(31(45)17(29)13-37)28-15(4)6-7-39-26(28)14(2)3/h5-7,12,14H,1,8-11,38H2,2-4H3

InChIKey

QRRJEUIQLZNPIO-UHFFFAOYSA-N

Compound name

7-(2-amino-3,4,5,6-tetrafluorophenyl)-6-chloro-1-(4-methyl-2-propan-2-ylpyridin-3-yl)-2-oxo-4-(4-prop-2-enoylpiperazin-1-yl)-1,8-naphthyridine-3-carbonitrile

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]+	640.18453	250.5
[M+Na]+	662.16647	262.0
[M-H]-	638.16997	249.0
[M+NH4]+	657.21107	245.8
[M+K]+	678.14041	249.4
[M+H-H2O]+	622.17451	227.2
[M+HCOO]-	684.17545	247.6
[M+CH3COO]-	698.19110	251.0
[M+Na-2H]-	660.15192	239.5
[M]+	639.17670	242.8
[M]-	639.17780	242.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

640.18453

250.5

[M+Na]+

662.16647

262.0

[M-H]-

638.16997

249.0

[M+NH4]+

657.21107

245.8

[M+K]+

678.14041

249.4

[M+H-H2O]+

622.17451

227.2

[M+HCOO]-

684.17545

247.6

[M+CH3COO]-

698.19110

251.0

[M+Na-2H]-

660.15192

239.5

[M]+

639.17670

242.8

[M]-

639.17780

242.8

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

Glecirasib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe