CID 139291715

Dehydroprobetaenone i

Structural Information

Molecular Formula
C21H34O2
SMILES
CC[C@@H](C)[C@H]1C(=C[C@H]2C[C@H](C[C@H]([C@@H]2[C@@]1(C)C(=O)/C=C\O)C)C)C
InChI
InChI=1S/C21H34O2/c1-7-14(3)19-16(5)12-17-11-13(2)10-15(4)20(17)21(19,6)18(23)8-9-22/h8-9,12-15,17,19-20,22H,7,10-11H2,1-6H3/b9-8-/t13-,14+,15+,17+,19-,20-,21-/m0/s1
InChIKey
BINVZINZKJFBTL-QQJLSPJJSA-N
Compound name
(Z)-1-[(1R,2S,4aR,6S,8R,8aS)-2-[(2R)-butan-2-yl]-1,3,6,8-tetramethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxyprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.2559 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.26318 181.2
[M+Na]+ 341.24512 190.9
[M+NH4]+ 336.28972 189.8
[M+K]+ 357.21906 182.5
[M-H]- 317.24862 182.5
[M+Na-2H]- 339.23057 183.0
[M]+ 318.25535 182.9
[M]- 318.25645 182.9
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.