PubChemLite - Schembl4943718 (C30H26N4O3)

Structural Information

Molecular Formula

SMILES

C1CCC(C1)NC(=O)C2=CC=C(C=C2)C3=NN4C(C3)C5=CC=CC=C5OC4C(=O)C6=CC=C(C=C6)C#N

InChI

InChI=1S/C30H26N4O3/c31-18-19-9-11-21(12-10-19)28(35)30-34-26(24-7-3-4-8-27(24)37-30)17-25(33-34)20-13-15-22(16-14-20)29(36)32-23-5-1-2-6-23/h3-4,7-16,23,26,30H,1-2,5-6,17H2,(H,32,36)

InChIKey

AOGJKQQYPFHCNL-UHFFFAOYSA-N

Compound name

4-[5-(4-cyanobenzoyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazin-2-yl]-N-cyclopentylbenzamide

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]+	491.20778	219.7
[M+Na]+	513.18972	226.5
[M-H]-	489.19322	227.2
[M+NH4]+	508.23432	225.0
[M+K]+	529.16366	215.4
[M+H-H2O]+	473.19776	202.0
[M+HCOO]-	535.19870	229.0
[M+CH3COO]-	549.21435	224.1
[M+Na-2H]-	511.17517	214.5
[M]+	490.19995	211.1
[M]-	490.20105	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.20778

219.7

[M+Na]+

513.18972

226.5

[M-H]-

489.19322

227.2

[M+NH4]+

508.23432

225.0

[M+K]+

529.16366

215.4

[M+H-H2O]+

473.19776

202.0

[M+HCOO]-

535.19870

229.0

[M+CH3COO]-

549.21435

224.1

[M+Na-2H]-

511.17517

214.5

[M]+

490.19995

211.1

[M]-

490.20105

211.1

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

Schembl4943718

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe