PubChemLite - Pf-03814735 (C23H25F3N6O2)

Structural Information

Molecular Formula

SMILES

CC(=O)NCC(=O)N1[C@H]2CC[C@@H]1C3=C2C=CC(=C3)NC4=NC=C(C(=N4)NC5CCC5)C(F)(F)F

InChI

InChI=1S/C23H25F3N6O2/c1-12(33)27-11-20(34)32-18-7-8-19(32)16-9-14(5-6-15(16)18)30-22-28-10-17(23(24,25)26)21(31-22)29-13-3-2-4-13/h5-6,9-10,13,18-19H,2-4,7-8,11H2,1H3,(H,27,33)(H2,28,29,30,31)/t18-,19+/m0/s1

InChIKey

RYYNGWLOYLRZLK-RBUKOAKNSA-N

Compound name

N-[2-[(1R,8S)-4-[[4-(cyclobutylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-11-yl]-2-oxoethyl]acetamide

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]+	475.20638	213.8
[M+Na]+	497.18832	215.9
[M-H]-	473.19182	215.9
[M+NH4]+	492.23292	216.1
[M+K]+	513.16226	214.1
[M+H-H2O]+	457.19636	196.4
[M+HCOO]-	519.19730	223.9
[M+CH3COO]-	533.21295	245.4
[M+Na-2H]-	495.17377	211.4
[M]+	474.19855	217.7
[M]-	474.19965	217.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.20638

213.8

[M+Na]+

497.18832

215.9

[M-H]-

473.19182

215.9

[M+NH4]+

492.23292

216.1

[M+K]+

513.16226

214.1

[M+H-H2O]+

457.19636

196.4

[M+HCOO]-

519.19730

223.9

[M+CH3COO]-

533.21295

245.4

[M+Na-2H]-

495.17377

211.4

[M]+

474.19855

217.7

[M]-

474.19965

217.7

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

Pf-03814735

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe