Chembl4525740 (C30H26F3N5O6)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=NC2=C(C=CC=N2)C(=O)N1C3=CC=C(C(C3O)O)O)N(CC4=CN=CC=C4)C(=O)CC5=CC=C(C=C5)OC(F)(F)F

InChI

InChI=1S/C30H26F3N5O6/c1-17(28-36-27-21(5-3-13-35-27)29(43)38(28)22-10-11-23(39)26(42)25(22)41)37(16-19-4-2-12-34-15-19)24(40)14-18-6-8-20(9-7-18)44-30(31,32)33/h2-13,15,17,25-26,39,41-42H,14,16H2,1H3/t17-,25?,26?/m1/s1

InChIKey

DYQQUJTVAYSORL-XPLWZWCASA-N

Compound name

N-[(1R)-1-[4-oxo-3-(4,5,6-trihydroxycyclohexa-1,3-dien-1-yl)pyrido[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]+	610.190806	242.0
[M+Na]+	632.172748	246.5
[M-H]-	608.176254	244.1
[M+NH4]+	627.217353	236.5
[M+K]+	648.146688	240.6
[M+H-H2O]+	592.180790	225.3
[M+HCOO]-	654.181731	246.8
[M+CH3COO]-	668.197381	260.5
[M+Na-2H]-	630.158196	241.3
[M]+	609.18298142	240.1
[M]-	609.18407858	240.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

610.190806

242.0

[M+Na]+

632.172748

246.5

[M-H]-

608.176254

244.1

[M+NH4]+

627.217353

236.5

[M+K]+

648.146688

240.6

[M+H-H2O]+

592.180790

225.3

[M+HCOO]-

654.181731

246.8

[M+CH3COO]-

668.197381

260.5

[M+Na-2H]-

630.158196

241.3

[M]+

609.18298142

240.1

[M]-

609.18407858

240.1

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

Chembl4525740

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe