PubChemLite - Crispane (C20H32O3)

Structural Information

Molecular Formula

SMILES

C/C=C(/C)\C(=O)O[C@H]1C=C([C@]2(CCCC[C@@H]2[C@]1(C(C)C)O)C)C

InChI

InChI=1S/C20H32O3/c1-7-14(4)18(21)23-17-12-15(5)19(6)11-9-8-10-16(19)20(17,22)13(2)3/h7,12-13,16-17,22H,8-11H2,1-6H3/b14-7-/t16-,17-,19+,20-/m0/s1

InChIKey

NXPBEWQMSGGADR-XUDYDAPFSA-N

Compound name

[(1S,2S,4aS,8aS)-1-hydroxy-4,4a-dimethyl-1-propan-2-yl-2,5,6,7,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate

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]+	321.24242	179.7
[M+Na]+	343.22436	188.1
[M+NH4]+	338.26896	189.2
[M+K]+	359.19830	179.2
[M-H]-	319.22786	180.1
[M+Na-2H]-	341.20981	183.0
[M]+	320.23459	181.1
[M]-	320.23569	181.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

321.24242

179.7

[M+Na]+

343.22436

188.1

[M+NH4]+

338.26896

189.2

[M+K]+

359.19830

179.2

[M-H]-

319.22786

180.1

[M+Na-2H]-

341.20981

183.0

[M]+

320.23459

181.1

[M]-

320.23569

181.1

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

Crispane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe