Chembl2071354 (C21H22N2)

Structural Information

Molecular Formula

SMILES

CC1([C@@H]2C[C@@H](C(=C)[C@@H]([C@H]2C3=CNC4=CC=CC1=C43)[N+]#[C-])C=C)C

InChI

InChI=1S/C21H22N2/c1-6-13-10-16-19(20(22-5)12(13)2)14-11-23-17-9-7-8-15(18(14)17)21(16,3)4/h6-9,11,13,16,19-20,23H,1-2,10H2,3-4H3/t13-,16+,19-,20-/m0/s1

InChIKey

DYEJLTKYPWPEJT-MVHCQYFOSA-N

Compound name

(2R,3R,5R,7R)-5-ethenyl-3-isocyano-8,8-dimethyl-4-methylidene-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene

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]+	303.185556	183.5
[M+Na]+	325.167498	195.3
[M-H]-	301.171004	184.3
[M+NH4]+	320.212103	201.2
[M+K]+	341.141438	177.0
[M+H-H2O]+	285.175540	174.7
[M+HCOO]-	347.176481	193.4
[M+CH3COO]-	361.192131	208.9
[M+Na-2H]-	323.152946	185.4
[M]+	302.17773142	173.3
[M]-	302.17882858	173.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

303.185556

183.5

[M+Na]+

325.167498

195.3

[M-H]-

301.171004

184.3

[M+NH4]+

320.212103

201.2

[M+K]+

341.141438

177.0

[M+H-H2O]+

285.175540

174.7

[M+HCOO]-

347.176481

193.4

[M+CH3COO]-

361.192131

208.9

[M+Na-2H]-

323.152946

185.4

[M]+

302.17773142

173.3

[M]-

302.17882858

173.3

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

Chembl2071354

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe