Chembl4525739 (C30H24F3N5O5)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=NC2=C(C=CC=N2)C(=O)N1C3=CC=C(C4C3O4)O)N(CC5=CN=CC=C5)C(=O)CC6=CC=C(C=C6)OC(F)(F)F

InChI

InChI=1S/C30H24F3N5O5/c1-17(28-36-27-21(5-3-13-35-27)29(41)38(28)22-10-11-23(39)26-25(22)42-26)37(16-19-4-2-12-34-15-19)24(40)14-18-6-8-20(9-7-18)43-30(31,32)33/h2-13,15,17,25-26,39H,14,16H2,1H3/t17-,25?,26?/m1/s1

InChIKey

MWKVVVYHBBLDMI-XPLWZWCASA-N

Compound name

N-[(1R)-1-[3-(5-hydroxy-7-oxabicyclo[4.1.0]hepta-2,4-dien-2-yl)-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	243.4
[M+Na]+	614.162218	251.0
[M-H]-	590.165724	248.8
[M+NH4]+	609.206823	235.8
[M+K]+	630.136158	244.2
[M+H-H2O]+	574.170260	227.4
[M+HCOO]-	636.171201	250.8
[M+CH3COO]-	650.186851	246.3
[M+Na-2H]-	612.147666	244.3
[M]+	591.17245142	246.8
[M]-	591.17354858	246.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.180276

243.4

[M+Na]+

614.162218

251.0

[M-H]-

590.165724

248.8

[M+NH4]+

609.206823

235.8

[M+K]+

630.136158

244.2

[M+H-H2O]+

574.170260

227.4

[M+HCOO]-

636.171201

250.8

[M+CH3COO]-

650.186851

246.3

[M+Na-2H]-

612.147666

244.3

[M]+

591.17245142

246.8

[M]-

591.17354858

246.8

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

Chembl4525739

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe