Chembl3542420 (C30H24F3N5O5)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=NC2=C(C=CC=N2)C(=O)N1C3=C(C=C(C=C3)O)O)N(CC4=CN=CC=C4)C(=O)CC5=CC=C(C=C5)OC(F)(F)F

InChI

InChI=1S/C30H24F3N5O5/c1-18(28-36-27-23(5-3-13-35-27)29(42)38(28)24-11-8-21(39)15-25(24)40)37(17-20-4-2-12-34-16-20)26(41)14-19-6-9-22(10-7-19)43-30(31,32)33/h2-13,15-16,18,39-40H,14,17H2,1H3/t18-/m1/s1

InChIKey

WPDXXEVGEALJAF-GOSISDBHSA-N

Compound name

N-[(1R)-1-[3-(2,4-dihydroxyphenyl)-4-oxopyrido[2,3-d]pyrimidin-2-yl]ethyl]-N-(pyridin-3-ylmethyl)-2-[4-(trifluoromethoxy)phenyl]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]+	592.180276	239.4
[M+Na]+	614.162218	244.8
[M-H]-	590.165724	242.7
[M+NH4]+	609.206823	235.2
[M+K]+	630.136158	238.1
[M+H-H2O]+	574.170260	222.1
[M+HCOO]-	636.171201	246.8
[M+CH3COO]-	650.186851	258.2
[M+Na-2H]-	612.147666	240.2
[M]+	591.17245142	238.6
[M]-	591.17354858	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.180276

239.4

[M+Na]+

614.162218

244.8

[M-H]-

590.165724

242.7

[M+NH4]+

609.206823

235.2

[M+K]+

630.136158

238.1

[M+H-H2O]+

574.170260

222.1

[M+HCOO]-

636.171201

246.8

[M+CH3COO]-

650.186851

258.2

[M+Na-2H]-

612.147666

240.2

[M]+

591.17245142

238.6

[M]-

591.17354858

238.6

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

Chembl3542420

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe