PubChemLite - Schembl13917396 (C24H29FN8O5)

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)NCCN(C)C)C

InChI

InChI=1S/C24H29FN8O5/c1-24(2)23-29-17(18(34)22(37)32(23)9-10-38-24)20(35)27-12-14-5-6-15(25)11-16(14)33-13-28-19(30-33)21(36)26-7-8-31(3)4/h5-6,11,13,34H,7-10,12H2,1-4H3,(H,26,36)(H,27,35)

InChIKey

IIPCFDXVJFDPJO-UHFFFAOYSA-N

Compound name

N-[[2-[3-[2-(dimethylamino)ethylcarbamoyl]-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]+	529.23178	224.7
[M+Na]+	551.21372	230.9
[M-H]-	527.21722	229.6
[M+NH4]+	546.25832	225.9
[M+K]+	567.18766	227.9
[M+H-H2O]+	511.22176	212.1
[M+HCOO]-	573.22270	237.3
[M+CH3COO]-	587.23835	256.3
[M+Na-2H]-	549.19917	224.5
[M]+	528.22395	227.8
[M]-	528.22505	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.23178

224.7

[M+Na]+

551.21372

230.9

[M-H]-

527.21722

229.6

[M+NH4]+

546.25832

225.9

[M+K]+

567.18766

227.9

[M+H-H2O]+

511.22176

212.1

[M+HCOO]-

573.22270

237.3

[M+CH3COO]-

587.23835

256.3

[M+Na-2H]-

549.19917

224.5

[M]+

528.22395

227.8

[M]-

528.22505

227.8

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

Schembl13917396

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe