PubChemLite - Schembl13917625 (C26H35N5O6)

Structural Information

Molecular Formula

SMILES

CC1(C2=NC(=C(C(=O)N2CCO1)O)C(=O)NCC3=CC=CC=C3N4CCN(CC4)C(=O)OC(C)(C)C)C

InChI

InChI=1S/C26H35N5O6/c1-25(2,3)37-24(35)30-12-10-29(11-13-30)18-9-7-6-8-17(18)16-27-21(33)19-20(32)22(34)31-14-15-36-26(4,5)23(31)28-19/h6-9,32H,10-16H2,1-5H3,(H,27,33)

InChIKey

QVQNKBVYQLJMLE-UHFFFAOYSA-N

Compound name

tert-butyl 4-[2-[[(3-hydroxy-9,9-dimethyl-4-oxo-6,7-dihydropyrimido[2,1-c][1,4]oxazine-2-carbonyl)amino]methyl]phenyl]piperazine-1-carboxylate

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]+	514.26598	226.7
[M+Na]+	536.24792	230.4
[M-H]-	512.25142	230.4
[M+NH4]+	531.29252	227.5
[M+K]+	552.22186	228.1
[M+H-H2O]+	496.25596	214.7
[M+HCOO]-	558.25690	231.7
[M+CH3COO]-	572.27255	245.1
[M+Na-2H]-	534.23337	226.9
[M]+	513.25815	226.1
[M]-	513.25925	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.26598

226.7

[M+Na]+

536.24792

230.4

[M-H]-

512.25142

230.4

[M+NH4]+

531.29252

227.5

[M+K]+

552.22186

228.1

[M+H-H2O]+

496.25596

214.7

[M+HCOO]-

558.25690

231.7

[M+CH3COO]-

572.27255

245.1

[M+Na-2H]-

534.23337

226.9

[M]+

513.25815

226.1

[M]-

513.25925

226.1

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

Schembl13917625

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe