Brn 4603856 (C24H28N4O3S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=CC=C(C=C1)C(=O)NCCN2CCN3CC4=C(CC3C2)C5=CC=CC=C5N4

InChI

InChI=1S/C24H28N4O3S/c1-32(30,31)19-8-6-17(7-9-19)24(29)25-10-11-27-12-13-28-16-23-21(14-18(28)15-27)20-4-2-3-5-22(20)26-23/h2-9,18,26H,10-16H2,1H3,(H,25,29)

InChIKey

DSFIUTPCZYDNCA-UHFFFAOYSA-N

Compound name

4-methylsulfonyl-N-[2-(3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)ethyl]benzamide

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]+	453.195476	204.9
[M+Na]+	475.177418	210.5
[M-H]-	451.180924	207.8
[M+NH4]+	470.222023	213.5
[M+K]+	491.151358	203.4
[M+H-H2O]+	435.185460	196.1
[M+HCOO]-	497.186401	210.7
[M+CH3COO]-	511.202051	211.0
[M+Na-2H]-	473.162866	207.5
[M]+	452.18765142	204.5
[M]-	452.18874858	204.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.195476

204.9

[M+Na]+

475.177418

210.5

[M-H]-

451.180924

207.8

[M+NH4]+

470.222023

213.5

[M+K]+

491.151358

203.4

[M+H-H2O]+

435.185460

196.1

[M+HCOO]-

497.186401

210.7

[M+CH3COO]-

511.202051

211.0

[M+Na-2H]-

473.162866

207.5

[M]+

452.18765142

204.5

[M]-

452.18874858

204.5

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

Brn 4603856

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe