PubChemLite - Schembl6808138 (C25H27N5O5S)

Structural Information

Molecular Formula

SMILES

CCN1C2=C(C=CC=N2)N(C(=O)C3=C1N=CC(=C3)CCOC4=C(C=C(C=C4)C(=O)NS(=O)(=O)C)C)C

InChI

InChI=1S/C25H27N5O5S/c1-5-30-22-19(25(32)29(3)20-7-6-11-26-23(20)30)14-17(15-27-22)10-12-35-21-9-8-18(13-16(21)2)24(31)28-36(4,33)34/h6-9,11,13-15H,5,10,12H2,1-4H3,(H,28,31)

InChIKey

IRDJBBRBTAQSBX-UHFFFAOYSA-N

Compound name

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)ethoxy]-3-methyl-N-methylsulfonylbenzamide

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]+	510.18056	226.4
[M+Na]+	532.16250	233.7
[M-H]-	508.16600	231.1
[M+NH4]+	527.20710	229.6
[M+K]+	548.13644	233.5
[M+H-H2O]+	492.17054	215.3
[M+HCOO]-	554.17148	234.5
[M+CH3COO]-	568.18713	244.6
[M+Na-2H]-	530.14795	228.0
[M]+	509.17273	230.8
[M]-	509.17383	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.18056

226.4

[M+Na]+

532.16250

233.7

[M-H]-

508.16600

231.1

[M+NH4]+

527.20710

229.6

[M+K]+

548.13644

233.5

[M+H-H2O]+

492.17054

215.3

[M+HCOO]-

554.17148

234.5

[M+CH3COO]-

568.18713

244.6

[M+Na-2H]-

530.14795

228.0

[M]+

509.17273

230.8

[M]-

509.17383

230.8

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

Schembl6808138

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe