CID 6442073

Pbi-11

Structural Information

Molecular Formula
C15H22O3
SMILES
C[C@@H]1CC(=O)CC([C@@]1(C#C/C(=C/CO)/C)O)(C)C
InChI
InChI=1S/C15H22O3/c1-11(6-8-16)5-7-15(18)12(2)9-13(17)10-14(15,3)4/h6,12,16,18H,8-10H2,1-4H3/b11-6+/t12-,15+/m1/s1
InChIKey
WORLVFQFRWYCAV-CDQZISKASA-N
Compound name
(4S,5R)-4-hydroxy-4-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-3,3,5-trimethylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

250.15689 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 152.7
[M+Na]+ 273.14611 161.7
[M+NH4]+ 268.19071 157.9
[M+K]+ 289.12005 150.9
[M-H]- 249.14961 144.4
[M+Na-2H]- 271.13156 154.5
[M]+ 250.15634 150.8
[M]- 250.15744 150.8
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

patents stripe