371205-86-6 (C19H23N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H23N5O4/c1-27-10-5-7-21-18(25)13-12-14-17(24(16(13)20)9-11-28-2)22-15-6-3-4-8-23(15)19(14)26/h3-4,6,8,12,20H,5,7,9-11H2,1-2H3,(H,21,25)

InChIKey

JAVQIGGGXODZSE-UHFFFAOYSA-N

Compound name

6-imino-7-(2-methoxyethyl)-N-(3-methoxypropyl)-2-oxo-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]+	386.182296	190.7
[M+Na]+	408.164238	199.9
[M-H]-	384.167744	192.6
[M+NH4]+	403.208843	200.0
[M+K]+	424.138178	194.8
[M+H-H2O]+	368.172280	180.0
[M+HCOO]-	430.173221	210.8
[M+CH3COO]-	444.188871	227.1
[M+Na-2H]-	406.149686	197.6
[M]+	385.17447142	197.7
[M]-	385.17556858	197.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.182296

190.7

[M+Na]+

408.164238

199.9

[M-H]-

384.167744

192.6

[M+NH4]+

403.208843

200.0

[M+K]+

424.138178

194.8

[M+H-H2O]+

368.172280

180.0

[M+HCOO]-

430.173221

210.8

[M+CH3COO]-

444.188871

227.1

[M+Na-2H]-

406.149686

197.6

[M]+

385.17447142

197.7

[M]-

385.17556858

197.7

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

371205-86-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe