841290-80-0 (C22H23FN6O5)

Structural Information

Molecular Formula

SMILES

CC1(C(=O)NC2=C(O1)C=CC(=N2)NC3=NC(=NC=C3F)NC4=CC(=C(C(=C4)OC)OC)OC)C

InChI

InChI=1S/C22H23FN6O5/c1-22(2)20(30)28-19-13(34-22)6-7-16(27-19)26-18-12(23)10-24-21(29-18)25-11-8-14(31-3)17(33-5)15(9-11)32-4/h6-10H,1-5H3,(H3,24,25,26,27,28,29,30)

InChIKey

NHHQJBCNYHBUSI-UHFFFAOYSA-N

Compound name

6-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

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]+	471.178676	216.2
[M+Na]+	493.160618	225.3
[M-H]-	469.164124	220.6
[M+NH4]+	488.205223	219.2
[M+K]+	509.134558	221.0
[M+H-H2O]+	453.168660	202.2
[M+HCOO]-	515.169601	229.5
[M+CH3COO]-	529.185251	241.9
[M+Na-2H]-	491.146066	219.9
[M]+	470.17085142	219.5
[M]-	470.17194858	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.178676

216.2

[M+Na]+

493.160618

225.3

[M-H]-

469.164124

220.6

[M+NH4]+

488.205223

219.2

[M+K]+

509.134558

221.0

[M+H-H2O]+

453.168660

202.2

[M+HCOO]-

515.169601

229.5

[M+CH3COO]-

529.185251

241.9

[M+Na-2H]-

491.146066

219.9

[M]+

470.17085142

219.5

[M]-

470.17194858

219.5

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

841290-80-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe