PubChemLite - Schembl13917618 (C21H26N4O5)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=C(C=C3)N4CCOCC4)C

InChI

InChI=1S/C21H26N4O5/c1-21(2)20-23-16(17(26)19(28)25(20)9-12-30-21)18(27)22-13-14-3-5-15(6-4-14)24-7-10-29-11-8-24/h3-6,26H,7-13H2,1-2H3,(H,22,27)

InChIKey

CKPDJGZAQSGCKR-UHFFFAOYSA-N

Compound name

3-hydroxy-9,9-dimethyl-N-[(4-morpholin-4-ylphenyl)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]+	415.19758	201.6
[M+Na]+	437.17952	206.9
[M-H]-	413.18302	207.4
[M+NH4]+	432.22412	206.4
[M+K]+	453.15346	204.7
[M+H-H2O]+	397.18756	189.4
[M+HCOO]-	459.18850	211.0
[M+CH3COO]-	473.20415	208.4
[M+Na-2H]-	435.16497	204.0
[M]+	414.18975	199.6
[M]-	414.19085	199.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.19758

201.6

[M+Na]+

437.17952

206.9

[M-H]-

413.18302

207.4

[M+NH4]+

432.22412

206.4

[M+K]+

453.15346

204.7

[M+H-H2O]+

397.18756

189.4

[M+HCOO]-

459.18850

211.0

[M+CH3COO]-

473.20415

208.4

[M+Na-2H]-

435.16497

204.0

[M]+

414.18975

199.6

[M]-

414.19085

199.6

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

Schembl13917618

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe