PubChemLite - Schembl3234933 (C31H30N4O2)

Structural Information

Molecular Formula

SMILES

CN(CC1=CC=C(C=C1)C2=NN3C(C2)C4=CC=CC=C4OC3C(=O)C5=CC=C(C=C5)C#N)C6CCCC6

InChI

InChI=1S/C31H30N4O2/c1-34(25-6-2-3-7-25)20-22-12-14-23(15-13-22)27-18-28-26-8-4-5-9-29(26)37-31(35(28)33-27)30(36)24-16-10-21(19-32)11-17-24/h4-5,8-17,25,28,31H,2-3,6-7,18,20H2,1H3

InChIKey

DNHOPCCHFIQNIJ-UHFFFAOYSA-N

Compound name

4-[2-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine-5-carbonyl]benzonitrile

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]+	491.24416	220.6
[M+Na]+	513.22610	227.3
[M-H]-	489.22960	228.9
[M+NH4]+	508.27070	226.6
[M+K]+	529.20004	216.2
[M+H-H2O]+	473.23414	202.3
[M+HCOO]-	535.23508	230.6
[M+CH3COO]-	549.25073	225.3
[M+Na-2H]-	511.21155	215.0
[M]+	490.23633	213.2
[M]-	490.23743	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.24416

220.6

[M+Na]+

513.22610

227.3

[M-H]-

489.22960

228.9

[M+NH4]+

508.27070

226.6

[M+K]+

529.20004

216.2

[M+H-H2O]+

473.23414

202.3

[M+HCOO]-

535.23508

230.6

[M+CH3COO]-

549.25073

225.3

[M+Na-2H]-

511.21155

215.0

[M]+

490.23633

213.2

[M]-

490.23743

213.2

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

Schembl3234933

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe