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 158.2
[M+Na]+ 273.14611 167.9
[M-H]- 249.14961 158.7
[M+NH4]+ 268.19071 176.8
[M+K]+ 289.12005 161.9
[M+H-H2O]+ 233.15415 149.7
[M+HCOO]- 295.15509 169.1
[M+CH3COO]- 309.17074 197.1
[M+Na-2H]- 271.13156 158.8
[M]+ 250.15634 151.0
[M]- 250.15744 151.0
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