PubChemLite - Shionone (C30H50O)

Structural Information

Molecular Formula

SMILES

C[C@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@](C4)(C)CCC=C(C)C)C)C)C)C

InChI

InChI=1S/C30H50O/c1-21(2)10-9-14-26(4)16-19-30(8)25-13-15-28(6)22(3)23(31)11-12-24(28)29(25,7)18-17-27(30,5)20-26/h10,22,24-25H,9,11-20H2,1-8H3/t22-,24+,25-,26+,27-,28+,29-,30+/m0/s1

InChIKey

HXPXUNQUXCHJLL-LZQQOHPBSA-N

Compound name

(1R,4aS,4bS,6aS,8R,10aR,10bS,12aS)-1,4b,6a,8,10a,12a-hexamethyl-8-(4-methylpent-3-enyl)-1,3,4,4a,5,6,7,9,10,10b,11,12-dodecahydrochrysen-2-one

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]+	427.39345	205.6
[M+Na]+	449.37539	209.3
[M-H]-	425.37889	208.2
[M+NH4]+	444.41999	228.1
[M+K]+	465.34933	203.0
[M+H-H2O]+	409.38343	197.1
[M+HCOO]-	471.38437	208.0
[M+CH3COO]-	485.40002	234.8
[M+Na-2H]-	447.36084	203.5
[M]+	426.38562	198.7
[M]-	426.38672	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

205.6

[M+Na]+

449.37539

209.3

[M-H]-

425.37889

208.2

[M+NH4]+

444.41999

228.1

[M+K]+

465.34933

203.0

[M+H-H2O]+

409.38343

197.1

[M+HCOO]-

471.38437

208.0

[M+CH3COO]-

485.40002

234.8

[M+Na-2H]-

447.36084

203.5

[M]+

426.38562

198.7

[M]-

426.38672

198.8

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

Shionone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe