PubChemLite - Schembl13917546 (C28H33N5O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H33N5O5/c1-28(2)27-31-22(23(34)26(37)33(27)14-15-38-28)25(36)30-17-20-8-5-6-11-21(20)18-9-7-10-19(16-18)24(35)29-12-13-32(3)4/h5-11,16,34H,12-15,17H2,1-4H3,(H,29,35)(H,30,36)

InChIKey

KXYDFDRERFLBLR-UHFFFAOYSA-N

Compound name

N-[[2-[3-[2-(dimethylamino)ethylcarbamoyl]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]+	520.25545	228.0
[M+Na]+	542.23739	231.8
[M-H]-	518.24089	236.0
[M+NH4]+	537.28199	231.2
[M+K]+	558.21133	229.6
[M+H-H2O]+	502.24543	215.5
[M+HCOO]-	564.24637	243.1
[M+CH3COO]-	578.26202	256.3
[M+Na-2H]-	540.22284	229.0
[M]+	519.24762	230.4
[M]-	519.24872	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

520.25545

228.0

[M+Na]+

542.23739

231.8

[M-H]-

518.24089

236.0

[M+NH4]+

537.28199

231.2

[M+K]+

558.21133

229.6

[M+H-H2O]+

502.24543

215.5

[M+HCOO]-

564.24637

243.1

[M+CH3COO]-

578.26202

256.3

[M+Na-2H]-

540.22284

229.0

[M]+

519.24762

230.4

[M]-

519.24872

230.4

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

Schembl13917546

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe