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]+ 443.388346 210.9
[M+Na]+ 465.370288 212.5
[M-H]- 441.373794 210.9
[M+NH4]+ 460.414893 226.9
[M+K]+ 481.344228 206.6
[M+H-H2O]+ 425.378330 206.6
[M+HCOO]- 487.379271 217.4
[M+CH3COO]- 501.394921 235.8
[M+Na-2H]- 463.355736 204.3
[M]+ 442.38052142 208.7
[M]- 442.38161858 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.