PubChemLite - Schembl13917506 (C27H30N4O5)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC=C3C4=CC=C(C=C4)N5CCOCC5)C

InChI

InChI=1S/C27H30N4O5/c1-27(2)26-29-22(23(32)25(34)31(26)13-16-36-27)24(33)28-17-19-5-3-4-6-21(19)18-7-9-20(10-8-18)30-11-14-35-15-12-30/h3-10,32H,11-17H2,1-2H3,(H,28,33)

InChIKey

PDXCETAMQLMCIY-UHFFFAOYSA-N

Compound name

3-hydroxy-9,9-dimethyl-N-[[2-(4-morpholin-4-ylphenyl)phenyl]methyl]-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]+	491.22890	222.7
[M+Na]+	513.21084	227.2
[M-H]-	489.21434	231.1
[M+NH4]+	508.25544	223.6
[M+K]+	529.18478	223.8
[M+H-H2O]+	473.21888	208.1
[M+HCOO]-	535.21982	230.8
[M+CH3COO]-	549.23547	227.7
[M+Na-2H]-	511.19629	223.3
[M]+	490.22107	220.1
[M]-	490.22217	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.22890

222.7

[M+Na]+

513.21084

227.2

[M-H]-

489.21434

231.1

[M+NH4]+

508.25544

223.6

[M+K]+

529.18478

223.8

[M+H-H2O]+

473.21888

208.1

[M+HCOO]-

535.21982

230.8

[M+CH3COO]-

549.23547

227.7

[M+Na-2H]-

511.19629

223.3

[M]+

490.22107

220.1

[M]-

490.22217

220.1

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

Schembl13917506

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe