PubChemLite - Schembl13917481 (C26H29N5O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H29N5O5/c1-26(2)25-29-21(22(32)24(34)31(25)11-14-36-26)23(33)28-16-17-5-3-4-6-19(17)18-7-8-20(27-15-18)30-9-12-35-13-10-30/h3-8,15,32H,9-14,16H2,1-2H3,(H,28,33)

InChIKey

ZUPNLTXYVRPYQK-UHFFFAOYSA-N

Compound name

3-hydroxy-9,9-dimethyl-N-[[2-(6-morpholin-4-ylpyridin-3-yl)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]+	492.22414	222.9
[M+Na]+	514.20608	227.8
[M-H]-	490.20958	230.2
[M+NH4]+	509.25068	222.4
[M+K]+	530.18002	224.1
[M+H-H2O]+	474.21412	207.8
[M+HCOO]-	536.21506	230.0
[M+CH3COO]-	550.23071	227.6
[M+Na-2H]-	512.19153	223.9
[M]+	491.21631	220.4
[M]-	491.21741	220.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.22414

222.9

[M+Na]+

514.20608

227.8

[M-H]-

490.20958

230.2

[M+NH4]+

509.25068

222.4

[M+K]+

530.18002

224.1

[M+H-H2O]+

474.21412

207.8

[M+HCOO]-

536.21506

230.0

[M+CH3COO]-

550.23071

227.6

[M+Na-2H]-

512.19153

223.9

[M]+

491.21631

220.4

[M]-

491.21741

220.4

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

Schembl13917481

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe