(+)-2,2'-methylenebis[(3ar,8as)-3a,8a-dihydro-8h-indeno[1,2-d]oxazole] (C21H18N2O2)

Structural Information

Molecular Formula

SMILES

C1[C@H]2[C@@H](C3=CC=CC=C31)N=C(O2)CC4=N[C@H]5[C@@H](O4)CC6=CC=CC=C56

InChI

InChI=1S/C21H18N2O2/c1-3-7-14-12(5-1)9-16-20(14)22-18(24-16)11-19-23-21-15-8-4-2-6-13(15)10-17(21)25-19/h1-8,16-17,20-21H,9-11H2/t16-,17-,20+,21+/m0/s1

InChIKey

BDHSVQLSNIGJNC-ZCLUNYJNSA-N

Compound name

(3aS,8bR)-2-[[(3aS,8bR)-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-yl]methyl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazole

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]+	331.144116	172.8
[M+Na]+	353.126058	182.7
[M-H]-	329.129564	183.3
[M+NH4]+	348.170663	192.4
[M+K]+	369.099998	179.5
[M+H-H2O]+	313.134100	168.3
[M+HCOO]-	375.135041	190.2
[M+CH3COO]-	389.150691	185.1
[M+Na-2H]-	351.111506	171.0
[M]+	330.13629142	176.7
[M]-	330.13738858	176.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

331.144116

172.8

[M+Na]+

353.126058

182.7

[M-H]-

329.129564

183.3

[M+NH4]+

348.170663

192.4

[M+K]+

369.099998

179.5

[M+H-H2O]+

313.134100

168.3

[M+HCOO]-

375.135041

190.2

[M+CH3COO]-

389.150691

185.1

[M+Na-2H]-

351.111506

171.0

[M]+

330.13629142

176.7

[M]-

330.13738858

176.7

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

(+)-2,2'-methylenebis[(3ar,8as)-3a,8a-dihydro-8h-indeno[1,2-d]oxazole]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe