PubChemLite - Chembl169445 (C21H31N)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@H]2CC(C=C3[C@@H]2[C@@H]4[C@@H]1CC[C@]([C@H]4CC3)(C)[N+]#[C-])(C)C

InChI

InChI=1S/C21H31N/c1-13-10-15-12-20(2,3)11-14-6-7-17-19(18(14)15)16(13)8-9-21(17,4)22-5/h11,13,15-19H,6-10,12H2,1-4H3/t13-,15-,16+,17-,18-,19+,21-/m0/s1

InChIKey

VAULULZYNQREQP-LKYYDDCCSA-N

Compound name

(3S,3aS,8aS,10S,10aR,10bS,10cS)-3-isocyano-3,7,7,10-tetramethyl-1,2,3a,4,5,8,8a,9,10,10a,10b,10c-dodecahydropyrene

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	178.5
[M+Na]+	320.23486	186.8
[M-H]-	296.23836	180.4
[M+NH4]+	315.27946	198.6
[M+K]+	336.20880	170.3
[M+H-H2O]+	280.24290	170.2
[M+HCOO]-	342.24384	184.0
[M+CH3COO]-	356.25949	212.1
[M+Na-2H]-	318.22031	181.1
[M]+	297.24509	165.8
[M]-	297.24619	165.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

298.25292

178.5

[M+Na]+

320.23486

186.8

[M-H]-

296.23836

180.4

[M+NH4]+

315.27946

198.6

[M+K]+

336.20880

170.3

[M+H-H2O]+

280.24290

170.2

[M+HCOO]-

342.24384

184.0

[M+CH3COO]-

356.25949

212.1

[M+Na-2H]-

318.22031

181.1

[M]+

297.24509

165.8

[M]-

297.24619

165.8

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

Chembl169445

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe