618383-67-8 (C23H30N6O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCN4CCOCC4)C(=O)NCCCOC

InChI

InChI=1S/C23H30N6O4/c1-16-5-3-7-29-20(16)26-21-18(23(29)31)15-17(22(30)25-6-4-12-32-2)19(24)28(21)9-8-27-10-13-33-14-11-27/h3,5,7,15,24H,4,6,8-14H2,1-2H3,(H,25,30)

InChIKey

HYMIGDLPYMWLEK-UHFFFAOYSA-N

Compound name

6-imino-N-(3-methoxypropyl)-11-methyl-7-(2-morpholin-4-ylethyl)-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]+	455.240126	213.4
[M+Na]+	477.222068	220.1
[M-H]-	453.225574	216.7
[M+NH4]+	472.266673	216.5
[M+K]+	493.196008	214.7
[M+H-H2O]+	437.230110	200.2
[M+HCOO]-	499.231051	226.5
[M+CH3COO]-	513.246701	240.7
[M+Na-2H]-	475.207516	217.1
[M]+	454.23230142	216.2
[M]-	454.23339858	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.240126

213.4

[M+Na]+

477.222068

220.1

[M-H]-

453.225574

216.7

[M+NH4]+

472.266673

216.5

[M+K]+

493.196008

214.7

[M+H-H2O]+

437.230110

200.2

[M+HCOO]-

499.231051

226.5

[M+CH3COO]-

513.246701

240.7

[M+Na-2H]-

475.207516

217.1

[M]+

454.23230142

216.2

[M]-

454.23339858

216.2

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

618383-67-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe