CID 25229600

Thalianol

Structural Information

Molecular Formula
C30H50O
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

compound 2d structure
3
Annotation Hits

8
References

0
Patents

426.38617 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.39345 213.9
[M+Na]+ 449.37539 220.3
[M+NH4]+ 444.41999 225.0
[M+K]+ 465.34933 208.8
[M-H]- 425.37889 214.8
[M+Na-2H]- 447.36084 215.3
[M]+ 426.38562 215.4
[M]- 426.38672 215.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.