PubChemLite - Ach-702 (C21H25FN4O3S)

Structural Information

Molecular Formula

SMILES

CC(C)([C@@H]1CCN(C1)C2=C(C=C3C(=C2OC)N(C4=C(C3=O)C(=O)NS4)C5CC5)F)N

InChI

InChI=1S/C21H25FN4O3S/c1-21(2,23)10-6-7-25(9-10)16-13(22)8-12-15(18(16)29-3)26(11-4-5-11)20-14(17(12)27)19(28)24-30-20/h8,10-11H,4-7,9,23H2,1-3H3,(H,24,28)/t10-/m1/s1

InChIKey

CECJUHKZSOSOJJ-SNVBAGLBSA-N

Compound name

7-[(3R)-3-(2-aminopropan-2-yl)pyrrolidin-1-yl]-9-cyclopropyl-6-fluoro-8-methoxy-[1,2]thiazolo[5,4-b]quinoline-3,4-dione

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]+	433.17043	201.2
[M+Na]+	455.15237	213.6
[M-H]-	431.15587	207.5
[M+NH4]+	450.19697	208.3
[M+K]+	471.12631	204.5
[M+H-H2O]+	415.16041	195.1
[M+HCOO]-	477.16135	211.3
[M+CH3COO]-	491.17700	209.7
[M+Na-2H]-	453.13782	197.7
[M]+	432.16260	206.9
[M]-	432.16370	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.17043

201.2

[M+Na]+

455.15237

213.6

[M-H]-

431.15587

207.5

[M+NH4]+

450.19697

208.3

[M+K]+

471.12631

204.5

[M+H-H2O]+

415.16041

195.1

[M+HCOO]-

477.16135

211.3

[M+CH3COO]-

491.17700

209.7

[M+Na-2H]-

453.13782

197.7

[M]+

432.16260

206.9

[M]-

432.16370

206.9

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

Ach-702

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe