PubChemLite - 2649372-20-1 (C20H17F2N5O4S)

Structural Information

Molecular Formula

SMILES

CN1C=NC2=C(C1=O)C=C(C=C2)OC3=C(C=CC(=C3C#N)NS(=O)(=O)N4CC[C@H](C4)F)F

InChI

InChI=1S/C20H17F2N5O4S/c1-26-11-24-17-4-2-13(8-14(17)20(26)28)31-19-15(9-23)18(5-3-16(19)22)25-32(29,30)27-7-6-12(21)10-27/h2-5,8,11-12,25H,6-7,10H2,1H3/t12-/m1/s1

InChIKey

ZUXPFTYMSHPRQX-GFCCVEGCSA-N

Compound name

(3R)-N-[2-cyano-4-fluoro-3-(3-methyl-4-oxoquinazolin-6-yl)oxyphenyl]-3-fluoropyrrolidine-1-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]+	462.10420	209.2
[M+Na]+	484.08614	220.6
[M-H]-	460.08964	211.9
[M+NH4]+	479.13074	215.2
[M+K]+	500.06008	212.8
[M+H-H2O]+	444.09418	191.5
[M+HCOO]-	506.09512	216.6
[M+CH3COO]-	520.11077	239.3
[M+Na-2H]-	482.07159	207.7
[M]+	461.09637	205.3
[M]-	461.09747	205.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

462.10420

209.2

[M+Na]+

484.08614

220.6

[M-H]-

460.08964

211.9

[M+NH4]+

479.13074

215.2

[M+K]+

500.06008

212.8

[M+H-H2O]+

444.09418

191.5

[M+HCOO]-

506.09512

216.6

[M+CH3COO]-

520.11077

239.3

[M+Na-2H]-

482.07159

207.7

[M]+

461.09637

205.3

[M]-

461.09747

205.3

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

2649372-20-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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