PubChemLite - Ac1npl22 (C29H31N3O2)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)OC3(CCN(CC3)CC4=CC=CC=C4)N5C2CC(=N5)C6=CC=C(C=C6)OC

InChI

InChI=1S/C29H31N3O2/c1-21-8-13-28-25(18-21)27-19-26(23-9-11-24(33-2)12-10-23)30-32(27)29(34-28)14-16-31(17-15-29)20-22-6-4-3-5-7-22/h3-13,18,27H,14-17,19-20H2,1-2H3

InChIKey

XYTOZJVLVMHAAC-UHFFFAOYSA-N

Compound name

1'-benzyl-2-(4-methoxyphenyl)-9-methylspiro[1,10b-dihydropyrazolo[1,5-c][1,3]benzoxazine-5,4'-piperidine]

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]+	454.24892	215.7
[M+Na]+	476.23086	221.6
[M-H]-	452.23436	224.3
[M+NH4]+	471.27546	223.8
[M+K]+	492.20480	214.6
[M+H-H2O]+	436.23890	200.8
[M+HCOO]-	498.23984	225.2
[M+CH3COO]-	512.25549	221.9
[M+Na-2H]-	474.21631	214.9
[M]+	453.24109	212.5
[M]-	453.24219	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.24892

215.7

[M+Na]+

476.23086

221.6

[M-H]-

452.23436

224.3

[M+NH4]+

471.27546

223.8

[M+K]+

492.20480

214.6

[M+H-H2O]+

436.23890

200.8

[M+HCOO]-

498.23984

225.2

[M+CH3COO]-

512.25549

221.9

[M+Na-2H]-

474.21631

214.9

[M]+

453.24109

212.5

[M]-

453.24219

212.5

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

Ac1npl22

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe