PubChemLite - Schembl13917397 (C25H31FN8O5)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=C(C=C(C=C3)F)N4C=NC(=N4)C(=O)N(C)CCN(C)C)C

InChI

InChI=1S/C25H31FN8O5/c1-25(2)24-29-18(19(35)22(37)33(24)10-11-39-25)21(36)27-13-15-6-7-16(26)12-17(15)34-14-28-20(30-34)23(38)32(5)9-8-31(3)4/h6-7,12,14,35H,8-11,13H2,1-5H3,(H,27,36)

InChIKey

KWIGAQXOXNRJNH-UHFFFAOYSA-N

Compound name

N-[[2-[3-[2-(dimethylamino)ethyl-methylcarbamoyl]-1,2,4-triazol-1-yl]-4-fluorophenyl]methyl]-3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carboxamide

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]+	543.24748	228.2
[M+Na]+	565.22942	234.0
[M-H]-	541.23292	234.2
[M+NH4]+	560.27402	229.4
[M+K]+	581.20336	232.2
[M+H-H2O]+	525.23746	215.5
[M+HCOO]-	587.23840	240.9
[M+CH3COO]-	601.25405	261.8
[M+Na-2H]-	563.21487	226.9
[M]+	542.23965	232.7
[M]-	542.24075	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.24748

228.2

[M+Na]+

565.22942

234.0

[M-H]-

541.23292

234.2

[M+NH4]+

560.27402

229.4

[M+K]+

581.20336

232.2

[M+H-H2O]+

525.23746

215.5

[M+HCOO]-

587.23840

240.9

[M+CH3COO]-

601.25405

261.8

[M+Na-2H]-

563.21487

226.9

[M]+

542.23965

232.7

[M]-

542.24075

232.7

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

Schembl13917397

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe