Chembl4525738 (C30H23F3N5O4)

Structural Information

Molecular Formula

SMILES

C[C@H](C1=NC2=C(C=CC=N2)C(=O)[N+]1=C3C=CC(=O)C=C3)N(CC4=CN=CC=C4)C(=O)CC5=CC=C(C=C5)OC(F)(F)F

InChI

InChI=1S/C30H23F3N5O4/c1-19(28-36-27-25(5-3-15-35-27)29(41)38(28)22-8-10-23(39)11-9-22)37(18-21-4-2-14-34-17-21)26(40)16-20-6-12-24(13-7-20)42-30(31,32)33/h2-15,17,19H,16,18H2,1H3/q+1/t19-/m1/s1

InChIKey

MQALWYAUVNQTEM-LJQANCHMSA-N

Compound name

N-[(1R)-1-[4-oxo-3-(4-oxocyclohexa-2,5-dien-1-ylidene)pyrido[2,3-d]pyrimidin-3-ium-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]+	575.177476	240.5
[M+Na]+	597.159418	244.4
[M-H]-	573.162924	245.2
[M+NH4]+	592.204023	237.4
[M+K]+	613.133358	231.5
[M+H-H2O]+	557.167460	224.7
[M+HCOO]-	619.168401	247.8
[M+CH3COO]-	633.184051	250.1
[M+Na-2H]-	595.144866	242.8
[M]+	574.16965142	235.6
[M]-	574.17074858	235.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.177476

240.5

[M+Na]+

597.159418

244.4

[M-H]-

573.162924

245.2

[M+NH4]+

592.204023

237.4

[M+K]+

613.133358

231.5

[M+H-H2O]+

557.167460

224.7

[M+HCOO]-

619.168401

247.8

[M+CH3COO]-

633.184051

250.1

[M+Na-2H]-

595.144866

242.8

[M]+

574.16965142

235.6

[M]-

574.17074858

235.6

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

Chembl4525738

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe