510761-65-6 (C21H25N5O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(C1=N)CCCN4CCOCC4

InChI

InChI=1S/C21H25N5O4/c1-2-30-21(28)15-14-16-19(23-17-6-3-4-8-25(17)20(16)27)26(18(15)22)9-5-7-24-10-12-29-13-11-24/h3-4,6,8,14,22H,2,5,7,9-13H2,1H3

InChIKey

KAZKZZWKFPMMDM-UHFFFAOYSA-N

Compound name

ethyl 6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-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]+	412.197916	200.6
[M+Na]+	434.179858	208.3
[M-H]-	410.183364	203.9
[M+NH4]+	429.224463	205.5
[M+K]+	450.153798	203.0
[M+H-H2O]+	394.187900	187.7
[M+HCOO]-	456.188841	213.5
[M+CH3COO]-	470.204491	207.9
[M+Na-2H]-	432.165306	205.2
[M]+	411.19009142	202.9
[M]-	411.19118858	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.197916

200.6

[M+Na]+

434.179858

208.3

[M-H]-

410.183364

203.9

[M+NH4]+

429.224463

205.5

[M+K]+

450.153798

203.0

[M+H-H2O]+

394.187900

187.7

[M+HCOO]-

456.188841

213.5

[M+CH3COO]-

470.204491

207.9

[M+Na-2H]-

432.165306

205.2

[M]+

411.19009142

202.9

[M]-

411.19118858

202.9

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

510761-65-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe