PubChemLite - Schembl4942043 (C31H31N3O3)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)C(=O)C2N3C(CC(=N3)C4=CC=C(C=C4)C(=O)NC5CCCC5)C6=CC=CC=C6O2

InChI

InChI=1S/C31H31N3O3/c1-2-20-11-13-22(14-12-20)29(35)31-34-27(25-9-5-6-10-28(25)37-31)19-26(33-34)21-15-17-23(18-16-21)30(36)32-24-7-3-4-8-24/h5-6,9-18,24,27,31H,2-4,7-8,19H2,1H3,(H,32,36)

InChIKey

ZZOHFMGBBCQRPL-UHFFFAOYSA-N

Compound name

N-cyclopentyl-4-[5-(4-ethylbenzoyl)-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]+	494.24382	219.2
[M+Na]+	516.22576	221.8
[M-H]-	492.22926	230.6
[M+NH4]+	511.27036	225.9
[M+K]+	532.19970	216.2
[M+H-H2O]+	476.23380	208.0
[M+HCOO]-	538.23474	231.5
[M+CH3COO]-	552.25039	225.3
[M+Na-2H]-	514.21121	213.9
[M]+	493.23599	216.4
[M]-	493.23709	216.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.24382

219.2

[M+Na]+

516.22576

221.8

[M-H]-

492.22926

230.6

[M+NH4]+

511.27036

225.9

[M+K]+

532.19970

216.2

[M+H-H2O]+

476.23380

208.0

[M+HCOO]-

538.23474

231.5

[M+CH3COO]-

552.25039

225.3

[M+Na-2H]-

514.21121

213.9

[M]+

493.23599

216.4

[M]-

493.23709

216.4

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

Schembl4942043

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe