PubChemLite - Ici 198615 (C28H28N4O6S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)C(=O)NS(=O)(=O)C2=CC=CC=C2)CN3C4=C(C=CC(=C4)NC(=O)OC5CCCC5)C=N3

InChI

InChI=1S/C28H28N4O6S/c1-37-26-15-19(27(33)31-39(35,36)24-9-3-2-4-10-24)11-12-21(26)18-32-25-16-22(14-13-20(25)17-29-32)30-28(34)38-23-7-5-6-8-23/h2-4,9-17,23H,5-8,18H2,1H3,(H,30,34)(H,31,33)

InChIKey

YRCPIXCRSAKRGM-UHFFFAOYSA-N

Compound name

cyclopentyl N-[1-[[4-(benzenesulfonylcarbamoyl)-2-methoxyphenyl]methyl]indazol-6-yl]carbamate

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]+	549.18028	224.2
[M+Na]+	571.16222	233.9
[M+NH4]+	566.20682	227.9
[M+K]+	587.13616	230.9
[M-H]-	547.16572	229.1
[M+Na-2H]-	569.14767	231.6
[M]+	548.17245	227.0
[M]-	548.17355	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.18028

224.2

[M+Na]+

571.16222

233.9

[M+NH4]+

566.20682

227.9

[M+K]+

587.13616

230.9

[M-H]-

547.16572

229.1

[M+Na-2H]-

569.14767

231.6

[M]+

548.17245

227.0

[M]-

548.17355

227.0

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

Ici 198615

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe