PubChemLite - Darovasertib (C22H23F3N8O)

Structural Information

Molecular Formula

SMILES

CC1(CCN(CC1)C2=C(N=CC=C2)NC(=O)C3=NC(=CN=C3N)C4=C(C=CC=N4)C(F)(F)F)N

InChI

InChI=1S/C22H23F3N8O/c1-21(27)6-10-33(11-7-21)15-5-3-9-29-19(15)32-20(34)17-18(26)30-12-14(31-17)16-13(22(23,24)25)4-2-8-28-16/h2-5,8-9,12H,6-7,10-11,27H2,1H3,(H2,26,30)(H,29,32,34)

InChIKey

XXJXHXJWQSCNPX-UHFFFAOYSA-N

Compound name

3-amino-N-[3-(4-amino-4-methylpiperidin-1-yl)pyridin-2-yl]-6-[3-(trifluoromethyl)pyridin-2-yl]pyrazine-2-carboxamide

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]+	473.20198	198.2
[M+Na]+	495.18392	206.6
[M+NH4]+	490.22852	200.9
[M+K]+	511.15786	201.4
[M-H]-	471.18742	198.9
[M+Na-2H]-	493.16937	205.9
[M]+	472.19415	199.1
[M]-	472.19525	199.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.20198

198.2

[M+Na]+

495.18392

206.6

[M+NH4]+

490.22852

200.9

[M+K]+

511.15786

201.4

[M-H]-

471.18742

198.9

[M+Na-2H]-

493.16937

205.9

[M]+

472.19415

199.1

[M]-

472.19525

199.1

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

Darovasertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe