PubChemLite - Garsorasib (C32H32F2N8O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN([C@H](CN1C(=O)C=C)C)C2=NC(=O)N(C3=NC(=C(C=C32)F)C4=C(C=CC=C4F)N)C5=C(N=CN=C5C6CC6)C7CC7

InChI

InChI=1S/C32H32F2N8O2/c1-4-24(43)40-13-17(3)41(14-16(40)2)30-20-12-22(34)28(25-21(33)6-5-7-23(25)35)38-31(20)42(32(44)39-30)29-26(18-8-9-18)36-15-37-27(29)19-10-11-19/h4-7,12,15-19H,1,8-11,13-14,35H2,2-3H3/t16-,17+/m1/s1

InChIKey

DKFRWZJCNPETGI-SJORKVTESA-N

Compound name

7-(2-amino-6-fluorophenyl)-1-(4,6-dicyclopropylpyrimidin-5-yl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoropyrido[2,3-d]pyrimidin-2-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]+	599.26894	275.8
[M+Na]+	621.25088	284.0
[M-H]-	597.25438	280.6
[M+NH4]+	616.29548	262.1
[M+K]+	637.22482	270.2
[M+H-H2O]+	581.25892	262.0
[M+HCOO]-	643.25986	280.0
[M+CH3COO]-	657.27551	274.2
[M+Na-2H]-	619.23633	264.4
[M]+	598.26111	274.4
[M]-	598.26221	274.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.26894

275.8

[M+Na]+

621.25088

284.0

[M-H]-

597.25438

280.6

[M+NH4]+

616.29548

262.1

[M+K]+

637.22482

270.2

[M+H-H2O]+

581.25892

262.0

[M+HCOO]-

643.25986

280.0

[M+CH3COO]-

657.27551

274.2

[M+Na-2H]-

619.23633

264.4

[M]+

598.26111

274.4

[M]-

598.26221

274.4

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

Garsorasib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe