PubChemLite - 919102-70-8 (C21H22N3O)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1)C)N2C=[N+]3[C@H]4[C@H](CC5=CC=CC=C45)OCC3=N2)C

InChI

InChI=1S/C21H22N3O/c1-13-8-14(2)20(15(3)9-13)24-12-23-19(22-24)11-25-18-10-16-6-4-5-7-17(16)21(18)23/h4-9,12,18,21H,10-11H2,1-3H3/q+1/t18-,21+/m0/s1

InChIKey

UPMQYCYBLZEXEV-GHTZIAJQSA-N

Compound name

(1R,9S)-4-(2,4,6-trimethylphenyl)-8-oxa-4,5-diaza-2-azoniatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,11,13,15-pentaene

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]+	333.18358	184.4
[M+Na]+	355.16552	194.6
[M-H]-	331.16902	191.5
[M+NH4]+	350.21012	199.5
[M+K]+	371.13946	183.4
[M+H-H2O]+	315.17356	177.7
[M+HCOO]-	377.17450	198.9
[M+CH3COO]-	391.19015	194.8
[M+Na-2H]-	353.15097	186.9
[M]+	332.17575	185.2
[M]-	332.17685	185.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

333.18358

184.4

[M+Na]+

355.16552

194.6

[M-H]-

331.16902

191.5

[M+NH4]+

350.21012

199.5

[M+K]+

371.13946

183.4

[M+H-H2O]+

315.17356

177.7

[M+HCOO]-

377.17450

198.9

[M+CH3COO]-

391.19015

194.8

[M+Na-2H]-

353.15097

186.9

[M]+

332.17575

185.2

[M]-

332.17685

185.2

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

919102-70-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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