663219-13-4 (C23H29N5O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=CN2C1=NC3=C(C2=O)C=C(C(=N)N3CCOCCO)C(=O)NC4CCCCC4

InChI

InChI=1S/C23H29N5O4/c1-15-6-5-9-28-20(15)26-21-18(23(28)31)14-17(19(24)27(21)10-12-32-13-11-29)22(30)25-16-7-3-2-4-8-16/h5-6,9,14,16,24,29H,2-4,7-8,10-13H2,1H3,(H,25,30)

InChIKey

VMKFJGHFEDOXEM-UHFFFAOYSA-N

Compound name

N-cyclohexyl-7-[2-(2-hydroxyethoxy)ethyl]-6-imino-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]+	440.229226	205.1
[M+Na]+	462.211168	211.1
[M-H]-	438.214674	207.7
[M+NH4]+	457.255773	210.8
[M+K]+	478.185108	204.7
[M+H-H2O]+	422.219210	193.3
[M+HCOO]-	484.220151	219.2
[M+CH3COO]-	498.235801	235.6
[M+Na-2H]-	460.196616	208.6
[M]+	439.22140142	205.2
[M]-	439.22249858	205.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.229226

205.1

[M+Na]+

462.211168

211.1

[M-H]-

438.214674

207.7

[M+NH4]+

457.255773

210.8

[M+K]+

478.185108

204.7

[M+H-H2O]+

422.219210

193.3

[M+HCOO]-

484.220151

219.2

[M+CH3COO]-

498.235801

235.6

[M+Na-2H]-

460.196616

208.6

[M]+

439.22140142

205.2

[M]-

439.22249858

205.2

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

663219-13-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe