PubChemLite - Schembl5757837 (C23H22N6O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=CC5=C(C=C4)NC(=O)N5)C

InChI

InChI=1S/C23H22N6O3/c1-3-29-20-16(22(30)28(2)19-5-4-9-24-21(19)29)11-14(13-25-20)8-10-32-15-6-7-17-18(12-15)27-23(31)26-17/h4-7,9,11-13H,3,8,10H2,1-2H3,(H2,26,27,31)

InChIKey

UFXOXCOQDMLCJI-UHFFFAOYSA-N

Compound name

2-ethyl-9-methyl-13-[2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)oxy]ethyl]-2,4,9,15-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-10-one

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]+	431.18260	211.1
[M+Na]+	453.16454	222.8
[M-H]-	429.16804	213.6
[M+NH4]+	448.20914	216.5
[M+K]+	469.13848	217.3
[M+H-H2O]+	413.17258	198.4
[M+HCOO]-	475.17352	221.7
[M+CH3COO]-	489.18917	217.9
[M+Na-2H]-	451.14999	213.1
[M]+	430.17477	212.0
[M]-	430.17587	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.18260

211.1

[M+Na]+

453.16454

222.8

[M-H]-

429.16804

213.6

[M+NH4]+

448.20914

216.5

[M+K]+

469.13848

217.3

[M+H-H2O]+

413.17258

198.4

[M+HCOO]-

475.17352

221.7

[M+CH3COO]-

489.18917

217.9

[M+Na-2H]-

451.14999

213.1

[M]+

430.17477

212.0

[M]-

430.17587

212.0

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

Schembl5757837

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe