PubChemLite - Lxe408 (C23H18FN7O2)

Structural Information

Molecular Formula

SMILES

CC1=C(N=CC=C1)C2=CN3C(=NC(=N3)C4=C(C=CC(=C4)NC(=O)C5=C(N=C(O5)C)C)F)N=C2

InChI

InChI=1S/C23H18FN7O2/c1-12-5-4-8-25-19(12)15-10-26-23-29-21(30-31(23)11-15)17-9-16(6-7-18(17)24)28-22(32)20-13(2)27-14(3)33-20/h4-11H,1-3H3,(H,28,32)

InChIKey

GNVVPYCWVLCWKV-UHFFFAOYSA-N

Compound name

N-[4-fluoro-3-[6-(3-methylpyridin-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]phenyl]-2,4-dimethyl-1,3-oxazole-5-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]+	444.15788	207.4
[M+Na]+	466.13982	219.6
[M-H]-	442.14332	215.7
[M+NH4]+	461.18442	211.4
[M+K]+	482.11376	212.1
[M+H-H2O]+	426.14786	194.3
[M+HCOO]-	488.14880	223.9
[M+CH3COO]-	502.16445	216.2
[M+Na-2H]-	464.12527	206.5
[M]+	443.15005	212.2
[M]-	443.15115	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

444.15788

207.4

[M+Na]+

466.13982

219.6

[M-H]-

442.14332

215.7

[M+NH4]+

461.18442

211.4

[M+K]+

482.11376

212.1

[M+H-H2O]+

426.14786

194.3

[M+HCOO]-

488.14880

223.9

[M+CH3COO]-

502.16445

216.2

[M+Na-2H]-

464.12527

206.5

[M]+

443.15005

212.2

[M]-

443.15115

212.2

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

Lxe408

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe