CID 25229588

Thalianol epoxide

Structural Information

Molecular Formula
C30H50O2
SMILES
C[C@H](CC/C=C(\C)/CCC1C(O1)(C)C)[C@]2(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C
InChI
InChI=1S/C30H50O2/c1-20(12-15-26-28(5,6)32-26)10-9-11-21(2)29(7)18-16-23-22(29)13-14-24-27(3,4)25(31)17-19-30(23,24)8/h10,21,24-26,31H,9,11-19H2,1-8H3/b20-10+/t21-,24+,25+,26?,29-,30-/m1/s1
InChIKey
XKTXMMLYQVPCBO-JJDXWHOQSA-N
Compound name
(3R,5aR,7S,9aS)-3-[(E,2R)-8-(3,3-dimethyloxiran-2-yl)-6-methyloct-5-en-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
1
Annotation Hits

0
References

0
Patents

442.38107 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.38835 206.1
[M+Na]+ 465.37029 211.3
[M-H]- 441.37379 212.0
[M+NH4]+ 460.41489 220.6
[M+K]+ 481.34423 208.7
[M+H-H2O]+ 425.37833 202.7
[M+HCOO]- 487.37927 211.0
[M+CH3COO]- 501.39492 236.3
[M+Na-2H]- 463.35574 202.6
[M]+ 442.38052 209.2
[M]- 442.38162 209.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.