PubChemLite - Schembl4943097 (C30H29N3O5S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=CC=C(C=C1)C(=O)C2N3C(CC(=N3)C4=CC=C(C=C4)C(=O)NC5CCCC5)C6=CC=CC=C6O2

InChI

InChI=1S/C30H29N3O5S/c1-39(36,37)23-16-14-20(15-17-23)28(34)30-33-26(24-8-4-5-9-27(24)38-30)18-25(32-33)19-10-12-21(13-11-19)29(35)31-22-6-2-3-7-22/h4-5,8-17,22,26,30H,2-3,6-7,18H2,1H3,(H,31,35)

InChIKey

RNEVIDDMGJLZHR-UHFFFAOYSA-N

Compound name

N-cyclopentyl-4-[5-(4-methylsulfonylbenzoyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]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]+	544.19008	226.0
[M+Na]+	566.17202	230.0
[M-H]-	542.17552	238.1
[M+NH4]+	561.21662	231.6
[M+K]+	582.14596	226.2
[M+H-H2O]+	526.18006	217.9
[M+HCOO]-	588.18100	233.9
[M+CH3COO]-	602.19665	232.1
[M+Na-2H]-	564.15747	223.1
[M]+	543.18225	227.1
[M]-	543.18335	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.19008

226.0

[M+Na]+

566.17202

230.0

[M-H]-

542.17552

238.1

[M+NH4]+

561.21662

231.6

[M+K]+

582.14596

226.2

[M+H-H2O]+

526.18006

217.9

[M+HCOO]-

588.18100

233.9

[M+CH3COO]-

602.19665

232.1

[M+Na-2H]-

564.15747

223.1

[M]+

543.18225

227.1

[M]-

543.18335

227.1

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

Schembl4943097

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe