PubChemLite - Chembl3542419 (C30H24F3N5O5)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=NC2=C(C=CC=N2)C(=O)N1C3=CC(=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)21-8-11-24(39)25(40)15-21)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

RBAFEVKXJYQUND-GOSISDBHSA-N

Compound name

N-[(1R)-1-[3-(3,4-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]+	592.18028	239.4
[M+Na]+	614.16222	244.8
[M-H]-	590.16572	242.7
[M+NH4]+	609.20682	235.2
[M+K]+	630.13616	238.1
[M+H-H2O]+	574.17026	222.1
[M+HCOO]-	636.17120	246.8
[M+CH3COO]-	650.18685	258.2
[M+Na-2H]-	612.14767	240.2
[M]+	591.17245	238.6
[M]-	591.17355	238.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.18028

239.4

[M+Na]+

614.16222

244.8

[M-H]-

590.16572

242.7

[M+NH4]+

609.20682

235.2

[M+K]+

630.13616

238.1

[M+H-H2O]+

574.17026

222.1

[M+HCOO]-

636.17120

246.8

[M+CH3COO]-

650.18685

258.2

[M+Na-2H]-

612.14767

240.2

[M]+

591.17245

238.6

[M]-

591.17355

238.6

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

Chembl3542419

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe