PubChemLite - Chembl200898 (C24H17F4N3O3)

Structural Information

Molecular Formula

SMILES

CC1=NC=C(C2=C1OC(=NC3=CC=C(C=C3)C(F)(F)F)C(=C2)C(=O)NC4=CC=CC=C4F)CO

InChI

InChI=1S/C24H17F4N3O3/c1-13-21-17(14(12-32)11-29-13)10-18(22(33)31-20-5-3-2-4-19(20)25)23(34-21)30-16-8-6-15(7-9-16)24(26,27)28/h2-11,32H,12H2,1H3,(H,31,33)

InChIKey

VMANPEZLMXNTKS-UHFFFAOYSA-N

Compound name

N-(2-fluorophenyl)-5-(hydroxymethyl)-8-methyl-2-[4-(trifluoromethyl)phenyl]iminopyrano[2,3-c]pyridine-3-carboxamide

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]+	472.12788	214.1
[M+Na]+	494.10982	223.4
[M-H]-	470.11332	219.5
[M+NH4]+	489.15442	219.6
[M+K]+	510.08376	217.1
[M+H-H2O]+	454.11786	199.2
[M+HCOO]-	516.11880	229.2
[M+CH3COO]-	530.13445	240.7
[M+Na-2H]-	492.09527	216.6
[M]+	471.12005	211.9
[M]-	471.12115	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.12788

214.1

[M+Na]+

494.10982

223.4

[M-H]-

470.11332

219.5

[M+NH4]+

489.15442

219.6

[M+K]+

510.08376

217.1

[M+H-H2O]+

454.11786

199.2

[M+HCOO]-

516.11880

229.2

[M+CH3COO]-

530.13445

240.7

[M+Na-2H]-

492.09527

216.6

[M]+

471.12005

211.9

[M]-

471.12115

211.9

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

Chembl200898

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe