510762-64-8 (C19H23N5O3)

Structural Information

Molecular Formula

SMILES

CCNC(=O)C1=CC2=C(N=C3C(=CC=CN3C2=O)C)N(C1=N)CCCOC

InChI

InChI=1S/C19H23N5O3/c1-4-21-18(25)13-11-14-17(23(15(13)20)9-6-10-27-3)22-16-12(2)7-5-8-24(16)19(14)26/h5,7-8,11,20H,4,6,9-10H2,1-3H3,(H,21,25)

InChIKey

LGHWQNLBWMDPGW-UHFFFAOYSA-N

Compound name

N-ethyl-6-imino-7-(3-methoxypropyl)-11-methyl-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]+	370.187356	189.7
[M+Na]+	392.169298	200.2
[M-H]-	368.172804	192.1
[M+NH4]+	387.213903	200.1
[M+K]+	408.143238	194.3
[M+H-H2O]+	352.177340	179.4
[M+HCOO]-	414.178281	209.6
[M+CH3COO]-	428.193931	226.2
[M+Na-2H]-	390.154746	195.5
[M]+	369.17953142	195.8
[M]-	369.18062858	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.187356

189.7

[M+Na]+

392.169298

200.2

[M-H]-

368.172804

192.1

[M+NH4]+

387.213903

200.1

[M+K]+

408.143238

194.3

[M+H-H2O]+

352.177340

179.4

[M+HCOO]-

414.178281

209.6

[M+CH3COO]-

428.193931

226.2

[M+Na-2H]-

390.154746

195.5

[M]+

369.17953142

195.8

[M]-

369.18062858

195.8

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

510762-64-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe