PubChemLite - (1s,3s,3ar,6s,6as,9as,9bs)-6-isocyano-3,6-dimethyl-9-methylene-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6a,7,8,9a,9b-decahydro-1h-phenalene (C21H31N)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]([C@H]2[C@@H]3[C@@H]1CC[C@]([C@H]3CCC2=C)(C)[N+]#[C-])C=C(C)C

InChI

InChI=1S/C21H31N/c1-13(2)11-16-12-15(4)17-9-10-21(5,22-6)18-8-7-14(3)19(16)20(17)18/h11,15-20H,3,7-10,12H2,1-2,4-5H3/t15-,16+,17+,18-,19-,20+,21-/m0/s1

InChIKey

YLUPPLFDZXAQDE-QCPSMULASA-N

Compound name

(1S,3S,3aR,6S,6aS,9aS,9bS)-6-isocyano-3,6-dimethyl-9-methylidene-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6a,7,8,9a,9b-decahydro-1H-phenalene

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]+	298.25292	180.0
[M+Na]+	320.23486	187.0
[M-H]-	296.23836	181.6
[M+NH4]+	315.27946	197.3
[M+K]+	336.20880	172.1
[M+H-H2O]+	280.24290	172.9
[M+HCOO]-	342.24384	186.5
[M+CH3COO]-	356.25949	211.4
[M+Na-2H]-	318.22031	178.9
[M]+	297.24509	165.9
[M]-	297.24619	165.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

298.25292

180.0

[M+Na]+

320.23486

187.0

[M-H]-

296.23836

181.6

[M+NH4]+

315.27946

197.3

[M+K]+

336.20880

172.1

[M+H-H2O]+

280.24290

172.9

[M+HCOO]-

342.24384

186.5

[M+CH3COO]-

356.25949

211.4

[M+Na-2H]-

318.22031

178.9

[M]+

297.24509

165.9

[M]-

297.24619

165.9

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

(1s,3s,3ar,6s,6as,9as,9bs)-6-isocyano-3,6-dimethyl-9-methylene-1-(2-methylprop-1-enyl)-2,3,3a,4,5,6a,7,8,9a,9b-decahydro-1h-phenalene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe