PubChemLite - Schembl14014842 (C28H32N4O3S)

Structural Information

Molecular Formula

SMILES

CC(C)S(=O)(=O)NC1=C2N=CC(=C(N2N=C1)C3CCCCC3)C4=CC=C(C=C4)OCC5=CC=CC=C5

InChI

InChI=1S/C28H32N4O3S/c1-20(2)36(33,34)31-26-18-30-32-27(23-11-7-4-8-12-23)25(17-29-28(26)32)22-13-15-24(16-14-22)35-19-21-9-5-3-6-10-21/h3,5-6,9-10,13-18,20,23,31H,4,7-8,11-12,19H2,1-2H3

InChIKey

VDZIUBZBJYYGCO-UHFFFAOYSA-N

Compound name

N-[7-cyclohexyl-6-(4-phenylmethoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]propane-2-sulfonamide

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]+	505.22678	220.6
[M+Na]+	527.20872	225.6
[M-H]-	503.21222	229.6
[M+NH4]+	522.25332	225.2
[M+K]+	543.18266	218.6
[M+H-H2O]+	487.21676	209.0
[M+HCOO]-	549.21770	230.9
[M+CH3COO]-	563.23335	226.7
[M+Na-2H]-	525.19417	220.8
[M]+	504.21895	222.1
[M]-	504.22005	222.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.22678

220.6

[M+Na]+

527.20872

225.6

[M-H]-

503.21222

229.6

[M+NH4]+

522.25332

225.2

[M+K]+

543.18266

218.6

[M+H-H2O]+

487.21676

209.0

[M+HCOO]-

549.21770

230.9

[M+CH3COO]-

563.23335

226.7

[M+Na-2H]-

525.19417

220.8

[M]+

504.21895

222.1

[M]-

504.22005

222.1

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

Schembl14014842

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe