510761-01-0 (C21H25N5O4)

Structural Information

Molecular Formula

SMILES

COCCCNC(=O)C1=CC2=C(N=C3C=CC=CN3C2=O)N(C1=N)CC4CCCO4

InChI

InChI=1S/C21H25N5O4/c1-29-10-5-8-23-20(27)15-12-16-19(24-17-7-2-3-9-25(17)21(16)28)26(18(15)22)13-14-6-4-11-30-14/h2-3,7,9,12,14,22H,4-6,8,10-11,13H2,1H3,(H,23,27)

InChIKey

YLLZLRCJHPYOES-UHFFFAOYSA-N

Compound name

6-imino-N-(3-methoxypropyl)-2-oxo-7-(oxolan-2-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-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]+	412.197916	197.0
[M+Na]+	434.179858	204.7
[M-H]-	410.183364	202.5
[M+NH4]+	429.224463	205.2
[M+K]+	450.153798	200.0
[M+H-H2O]+	394.187900	186.1
[M+HCOO]-	456.188841	214.9
[M+CH3COO]-	470.204491	229.9
[M+Na-2H]-	432.165306	200.8
[M]+	411.19009142	200.8
[M]-	411.19118858	200.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

412.197916

197.0

[M+Na]+

434.179858

204.7

[M-H]-

410.183364

202.5

[M+NH4]+

429.224463

205.2

[M+K]+

450.153798

200.0

[M+H-H2O]+

394.187900

186.1

[M+HCOO]-

456.188841

214.9

[M+CH3COO]-

470.204491

229.9

[M+Na-2H]-

432.165306

200.8

[M]+

411.19009142

200.8

[M]-

411.19118858

200.8

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

510761-01-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe