PubChemLite - 510761-61-2 (C20H23N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H23N5O4/c1-28-20(27)14-13-15-18(22-16-5-2-3-7-24(16)19(15)26)25(17(14)21)8-4-6-23-9-11-29-12-10-23/h2-3,5,7,13,21H,4,6,8-12H2,1H3

InChIKey

DEYMGUNUMYASMF-UHFFFAOYSA-N

Compound name

methyl 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]+	398.18230	196.3
[M+Na]+	420.16424	204.5
[M-H]-	396.16774	199.8
[M+NH4]+	415.20884	201.8
[M+K]+	436.13818	199.4
[M+H-H2O]+	380.17228	183.6
[M+HCOO]-	442.17322	209.5
[M+CH3COO]-	456.18887	204.0
[M+Na-2H]-	418.14969	201.4
[M]+	397.17447	198.3
[M]-	397.17557	198.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

398.18230

196.3

[M+Na]+

420.16424

204.5

[M-H]-

396.16774

199.8

[M+NH4]+

415.20884

201.8

[M+K]+

436.13818

199.4

[M+H-H2O]+

380.17228

183.6

[M+HCOO]-

442.17322

209.5

[M+CH3COO]-

456.18887

204.0

[M+Na-2H]-

418.14969

201.4

[M]+

397.17447

198.3

[M]-

397.17557

198.3

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

510761-61-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe