PubChemLite - Thalianol (C30H50O)

Structural Information

Molecular Formula

SMILES

C[C@H](CC/C=C(\C)/CCC=C(C)C)[C@]1(CCC2=C1CC[C@@H]3[C@@]2(CC[C@@H](C3(C)C)O)C)C

InChI

InChI=1S/C30H50O/c1-21(2)11-9-12-22(3)13-10-14-23(4)29(7)19-17-25-24(29)15-16-26-28(5,6)27(31)18-20-30(25,26)8/h11,13,23,26-27,31H,9-10,12,14-20H2,1-8H3/b22-13+/t23-,26+,27+,29-,30-/m1/s1

InChIKey

DGAGPZOBTQYNRE-VMSIWEJCSA-N

Compound name

(3R,5aR,7S,9aS)-3-[(2R,5E)-6,10-dimethylundeca-5,9-dien-2-yl]-3,6,6,9a-tetramethyl-1,2,4,5,5a,7,8,9-octahydrocyclopenta[a]naphthalen-7-ol

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	213.2
[M+Na]+	449.37539	215.4
[M-H]-	425.37889	214.2
[M+NH4]+	444.41999	232.6
[M+K]+	465.34933	208.5
[M+H-H2O]+	409.38343	208.4
[M+HCOO]-	471.38437	219.3
[M+CH3COO]-	485.40002	233.3
[M+Na-2H]-	447.36084	206.0
[M]+	426.38562	209.9
[M]-	426.38672	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.39345

213.2

[M+Na]+

449.37539

215.4

[M-H]-

425.37889

214.2

[M+NH4]+

444.41999

232.6

[M+K]+

465.34933

208.5

[M+H-H2O]+

409.38343

208.4

[M+HCOO]-

471.38437

219.3

[M+CH3COO]-

485.40002

233.3

[M+Na-2H]-

447.36084

206.0

[M]+

426.38562

209.9

[M]-

426.38672

209.9

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

Thalianol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe