CID 171118733

(8r)-3-oxo-8-hydroxypolypoda13e,17e,21-triene

Structural Information

Molecular Formula
C30H50O2
SMILES
CC(=CCC/C(=C/CC/C(=C/CCC1[C@]2(CCC(=O)C([C@@H]2CC[C@@]1(C)O)(C)C)C)/C)/C)C
InChI
InChI=1S/C30H50O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-26-29(7)20-19-27(31)28(5,6)25(29)18-21-30(26,8)32/h12,14,16,25-26,32H,9-11,13,15,17-21H2,1-8H3/b23-14+,24-16+/t25-,26?,29-,30+/m0/s1
InChIKey
CISVDYPCZUPOCT-MDPAFUFQSA-N
Compound name
(4aS,6R,8aR)-6-hydroxy-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4,5,7,8,8a-hexahydronaphthalen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.38107 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.38835 210.9
[M+Na]+ 465.37029 212.5
[M-H]- 441.37379 210.9
[M+NH4]+ 460.41489 226.9
[M+K]+ 481.34423 206.6
[M+H-H2O]+ 425.37833 206.6
[M+HCOO]- 487.37927 217.4
[M+CH3COO]- 501.39492 235.8
[M+Na-2H]- 463.35574 204.3
[M]+ 442.38052 208.7
[M]- 442.38162 208.7
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.