PubChemLite - Arq-736 free acid (C25H27N8O8PS)

Structural Information

Molecular Formula

SMILES

CN1C=CC(=N1)S(=O)(=O)N2CCC[C@H](C2)NC3=NC=CC(=N3)C4=C(N=C5N4C=CO5)C6=CC(=CC=C6)OCOP(=O)(O)O

InChI

InChI=1S/C25H27N8O8PS/c1-31-11-8-21(30-31)43(37,38)32-10-3-5-18(15-32)27-24-26-9-7-20(28-24)23-22(29-25-33(23)12-13-39-25)17-4-2-6-19(14-17)40-16-41-42(34,35)36/h2,4,6-9,11-14,18H,3,5,10,15-16H2,1H3,(H,26,27,28)(H2,34,35,36)/t18-/m1/s1

InChIKey

GBXJAPBXPROFPY-GOSISDBHSA-N

Compound name

[3-[5-[2-[[(3R)-1-(1-methylpyrazol-3-yl)sulfonylpiperidin-3-yl]amino]pyrimidin-4-yl]imidazo[2,1-b][1,3]oxazol-6-yl]phenoxy]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]+	631.14828	223.6
[M+Na]+	653.13022	228.0
[M-H]-	629.13372	232.4
[M+NH4]+	648.17482	219.1
[M+K]+	669.10416	227.6
[M+H-H2O]+	613.13826	213.4
[M+HCOO]-	675.13920	235.4
[M+CH3COO]-	689.15485	228.4
[M+Na-2H]-	651.11567	221.9
[M]+	630.14045	228.9
[M]-	630.14155	228.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.14828

223.6

[M+Na]+

653.13022

228.0

[M-H]-

629.13372

232.4

[M+NH4]+

648.17482

219.1

[M+K]+

669.10416

227.6

[M+H-H2O]+

613.13826

213.4

[M+HCOO]-

675.13920

235.4

[M+CH3COO]-

689.15485

228.4

[M+Na-2H]-

651.11567

221.9

[M]+

630.14045

228.9

[M]-

630.14155

228.9

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

Arq-736 free acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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