PubChemLite - Schembl13917528 (C25H27N3O5)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC=C3C4=CC=C(C=C4)COC)C

InChI

InChI=1S/C25H27N3O5/c1-25(2)24-27-20(21(29)23(31)28(24)12-13-33-25)22(30)26-14-18-6-4-5-7-19(18)17-10-8-16(9-11-17)15-32-3/h4-11,29H,12-15H2,1-3H3,(H,26,30)

InChIKey

FUICBBMXBAOSAP-UHFFFAOYSA-N

Compound name

3-hydroxy-N-[[2-[4-(methoxymethyl)phenyl]phenyl]methyl]-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]+	450.20235	210.8
[M+Na]+	472.18429	217.7
[M-H]-	448.18779	218.1
[M+NH4]+	467.22889	217.2
[M+K]+	488.15823	214.0
[M+H-H2O]+	432.19233	198.6
[M+HCOO]-	494.19327	225.2
[M+CH3COO]-	508.20892	234.1
[M+Na-2H]-	470.16974	213.1
[M]+	449.19452	213.5
[M]-	449.19562	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.20235

210.8

[M+Na]+

472.18429

217.7

[M-H]-

448.18779

218.1

[M+NH4]+

467.22889

217.2

[M+K]+

488.15823

214.0

[M+H-H2O]+

432.19233

198.6

[M+HCOO]-

494.19327

225.2

[M+CH3COO]-

508.20892

234.1

[M+Na-2H]-

470.16974

213.1

[M]+

449.19452

213.5

[M]-

449.19562

213.5

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

Schembl13917528

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe