PubChemLite - Fostamatinib (C23H26FN6O9P)

Structural Information

Molecular Formula

SMILES

CC1(C(=O)N(C2=C(O1)C=CC(=N2)NC3=NC(=NC=C3F)NC4=CC(=C(C(=C4)OC)OC)OC)COP(=O)(O)O)C

InChI

InChI=1S/C23H26FN6O9P/c1-23(2)21(31)30(11-38-40(32,33)34)20-14(39-23)6-7-17(28-20)27-19-13(24)10-25-22(29-19)26-12-8-15(35-3)18(37-5)16(9-12)36-4/h6-10H,11H2,1-5H3,(H2,32,33,34)(H2,25,26,27,28,29)

InChIKey

GKDRMWXFWHEQQT-UHFFFAOYSA-N

Compound name

[6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-3-oxopyrido[3,2-b][1,4]oxazin-4-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]+	581.15558	235.1
[M+Na]+	603.13752	241.0
[M-H]-	579.14102	237.3
[M+NH4]+	598.18212	232.7
[M+K]+	619.11146	241.1
[M+H-H2O]+	563.14556	219.2
[M+HCOO]-	625.14650	250.0
[M+CH3COO]-	639.16215	260.7
[M+Na-2H]-	601.12297	236.8
[M]+	580.14775	241.3
[M]-	580.14885	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.15558

235.1

[M+Na]+

603.13752

241.0

[M-H]-

579.14102

237.3

[M+NH4]+

598.18212

232.7

[M+K]+

619.11146

241.1

[M+H-H2O]+

563.14556

219.2

[M+HCOO]-

625.14650

250.0

[M+CH3COO]-

639.16215

260.7

[M+Na-2H]-

601.12297

236.8

[M]+

580.14775

241.3

[M]-

580.14885

241.3

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

Fostamatinib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe