PubChemLite - Defactinib (C20H21F3N8O3S)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CC=C(C=C1)NC2=NC=C(C(=N2)NCC3=NC=CN=C3N(C)S(=O)(=O)C)C(F)(F)F

InChI

InChI=1S/C20H21F3N8O3S/c1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34/h4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30)

InChIKey

FWLMVFUGMHIOAA-UHFFFAOYSA-N

Compound name

N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

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]+	511.14821	214.1
[M+Na]+	533.13015	220.2
[M-H]-	509.13365	216.7
[M+NH4]+	528.17475	214.6
[M+K]+	549.10409	214.0
[M+H-H2O]+	493.13819	199.9
[M+HCOO]-	555.13913	225.5
[M+CH3COO]-	569.15478	250.8
[M+Na-2H]-	531.11560	219.5
[M]+	510.14038	213.6
[M]-	510.14148	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.14821

214.1

[M+Na]+

533.13015

220.2

[M-H]-

509.13365

216.7

[M+NH4]+

528.17475

214.6

[M+K]+

549.10409

214.0

[M+H-H2O]+

493.13819

199.9

[M+HCOO]-

555.13913

225.5

[M+CH3COO]-

569.15478

250.8

[M+Na-2H]-

531.11560

219.5

[M]+

510.14038

213.6

[M]-

510.14148

213.6

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

Defactinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe