PubChemLite - 1380228-30-7 (C20H13F2N7O3S)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(N=C1)NC2=C(C=CC(=C2F)NS(=O)(=O)C3=COC=C3)F)C4=C5C(=NC=N4)N=CN5

InChI

InChI=1S/C20H13F2N7O3S/c21-13-3-4-14(29-33(30,31)11-5-7-32-8-11)15(22)17(13)28-19-12(2-1-6-23-19)16-18-20(26-9-24-16)27-10-25-18/h1-10,29H,(H,23,28)(H,24,25,26,27)

InChIKey

ACIXGVIVJZJKNT-UHFFFAOYSA-N

Compound name

N-[2,4-difluoro-3-[[3-(7H-purin-6-yl)pyridin-2-yl]amino]phenyl]furan-3-sulfonamide

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]+	470.08415	200.6
[M+Na]+	492.06609	212.8
[M-H]-	468.06959	208.0
[M+NH4]+	487.11069	204.7
[M+K]+	508.04003	205.2
[M+H-H2O]+	452.07413	189.9
[M+HCOO]-	514.07507	214.1
[M+CH3COO]-	528.09072	209.3
[M+Na-2H]-	490.05154	204.3
[M]+	469.07632	203.7
[M]-	469.07742	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.08415

200.6

[M+Na]+

492.06609

212.8

[M-H]-

468.06959

208.0

[M+NH4]+

487.11069

204.7

[M+K]+

508.04003

205.2

[M+H-H2O]+

452.07413

189.9

[M+HCOO]-

514.07507

214.1

[M+CH3COO]-

528.09072

209.3

[M+Na-2H]-

490.05154

204.3

[M]+

469.07632

203.7

[M]-

469.07742

203.7

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

1380228-30-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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