PubChemLite - Schembl4946052 (C32H33N3O3)

Structural Information

Molecular Formula

SMILES

CCCC1=CC=C(C=C1)C(=O)C2N3C(CC(=N3)C4=CC=C(C=C4)C(=O)NC5CCCC5)C6=CC=CC=C6O2

InChI

InChI=1S/C32H33N3O3/c1-2-7-21-12-14-23(15-13-21)30(36)32-35-28(26-10-5-6-11-29(26)38-32)20-27(34-35)22-16-18-24(19-17-22)31(37)33-25-8-3-4-9-25/h5-6,10-19,25,28,32H,2-4,7-9,20H2,1H3,(H,33,37)

InChIKey

VLBMNFXCXWDESX-UHFFFAOYSA-N

Compound name

N-cyclopentyl-4-[5-(4-propylbenzoyl)-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]+	508.25948	223.4
[M+Na]+	530.24142	225.6
[M-H]-	506.24492	234.6
[M+NH4]+	525.28602	229.5
[M+K]+	546.21536	219.8
[M+H-H2O]+	490.24946	212.0
[M+HCOO]-	552.25040	235.3
[M+CH3COO]-	566.26605	229.0
[M+Na-2H]-	528.22687	217.6
[M]+	507.25165	220.9
[M]-	507.25275	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.25948

223.4

[M+Na]+

530.24142

225.6

[M-H]-

506.24492

234.6

[M+NH4]+

525.28602

229.5

[M+K]+

546.21536

219.8

[M+H-H2O]+

490.24946

212.0

[M+HCOO]-

552.25040

235.3

[M+CH3COO]-

566.26605

229.0

[M+Na-2H]-

528.22687

217.6

[M]+

507.25165

220.9

[M]-

507.25275

220.9

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

Schembl4946052

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe