PubChemLite - Schembl8686098 (C24H24N4O3)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCC4=CC=C(C=C4)C(=O)OC)C

InChI

InChI=1S/C24H24N4O3/c1-4-28-21-19(23(29)27(2)20-6-5-13-25-22(20)28)14-17(15-26-21)8-7-16-9-11-18(12-10-16)24(30)31-3/h5-6,9-15H,4,7-8H2,1-3H3

InChIKey

MERJXVNDVPAPBY-UHFFFAOYSA-N

Compound name

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

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]+	417.19212	205.2
[M+Na]+	439.17406	213.9
[M-H]-	415.17756	209.9
[M+NH4]+	434.21866	212.0
[M+K]+	455.14800	211.9
[M+H-H2O]+	399.18210	193.1
[M+HCOO]-	461.18304	218.2
[M+CH3COO]-	475.19869	212.8
[M+Na-2H]-	437.15951	207.2
[M]+	416.18429	206.7
[M]-	416.18539	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.19212

205.2

[M+Na]+

439.17406

213.9

[M-H]-

415.17756

209.9

[M+NH4]+

434.21866

212.0

[M+K]+

455.14800

211.9

[M+H-H2O]+

399.18210

193.1

[M+HCOO]-

461.18304

218.2

[M+CH3COO]-

475.19869

212.8

[M+Na-2H]-

437.15951

207.2

[M]+

416.18429

206.7

[M]-

416.18539

206.7

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

Schembl8686098

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe