PubChemLite - Schembl13917515 (C26H28N4O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H28N4O5/c1-26(2)25-28-20(21(31)24(34)30(25)12-13-35-26)22(32)27-15-18-8-5-6-11-19(18)16-9-7-10-17(14-16)23(33)29(3)4/h5-11,14,31H,12-13,15H2,1-4H3,(H,27,32)

InChIKey

GIDNJDYLPFEZGL-UHFFFAOYSA-N

Compound name

N-[[2-[3-(dimethylcarbamoyl)phenyl]phenyl]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]+	477.21324	216.5
[M+Na]+	499.19518	222.2
[M-H]-	475.19868	225.0
[M+NH4]+	494.23978	221.9
[M+K]+	515.16912	220.0
[M+H-H2O]+	459.20322	204.5
[M+HCOO]-	521.20416	231.3
[M+CH3COO]-	535.21981	245.2
[M+Na-2H]-	497.18063	217.6
[M]+	476.20541	218.8
[M]-	476.20651	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.21324

216.5

[M+Na]+

499.19518

222.2

[M-H]-

475.19868

225.0

[M+NH4]+

494.23978

221.9

[M+K]+

515.16912

220.0

[M+H-H2O]+

459.20322

204.5

[M+HCOO]-

521.20416

231.3

[M+CH3COO]-

535.21981

245.2

[M+Na-2H]-

497.18063

217.6

[M]+

476.20541

218.8

[M]-

476.20651

218.8

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

Schembl13917515

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe