PubChemLite - 1174161-69-3 (C24H18ClF2N4O7P)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CN(C=C(C2=O)C(=O)NC3=CC(=C(C=C3)OC4=C(C(=NC=C4)N)Cl)F)COP(=O)(O)O)F

InChI

InChI=1S/C24H18ClF2N4O7P/c25-21-20(7-8-29-23(21)28)38-19-6-5-15(9-18(19)27)30-24(33)17-11-31(12-37-39(34,35)36)10-16(22(17)32)13-1-3-14(26)4-2-13/h1-11H,12H2,(H2,28,29)(H,30,33)(H2,34,35,36)

InChIKey

KXDZWUPUSDCGDD-UHFFFAOYSA-N

Compound name

[3-[[4-(2-amino-3-chloropyridin-4-yl)oxy-3-fluorophenyl]carbamoyl]-5-(4-fluorophenyl)-4-oxopyridin-1-yl]methyl dihydrogen phosphate

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]+	579.06423	226.2
[M+Na]+	601.04617	233.5
[M-H]-	577.04967	231.2
[M+NH4]+	596.09077	225.6
[M+K]+	617.02011	228.7
[M+H-H2O]+	561.05421	210.3
[M+HCOO]-	623.05515	242.1
[M+CH3COO]-	637.07080	254.5
[M+Na-2H]-	599.03162	223.7
[M]+	578.05640	228.8
[M]-	578.05750	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

579.06423

226.2

[M+Na]+

601.04617

233.5

[M-H]-

577.04967

231.2

[M+NH4]+

596.09077

225.6

[M+K]+

617.02011

228.7

[M+H-H2O]+

561.05421

210.3

[M+HCOO]-

623.05515

242.1

[M+CH3COO]-

637.07080

254.5

[M+Na-2H]-

599.03162

223.7

[M]+

578.05640

228.8

[M]-

578.05750

228.8

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

1174161-69-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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