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
trans-(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

20
Patents

250.15689 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.164166 158.2
[M+Na]+ 273.146108 167.9
[M-H]- 249.149614 158.7
[M+NH4]+ 268.190713 176.8
[M+K]+ 289.120048 161.9
[M+H-H2O]+ 233.154150 149.7
[M+HCOO]- 295.155091 169.1
[M+CH3COO]- 309.170741 197.1
[M+Na-2H]- 271.131556 158.8
[M]+ 250.15634142 151.0
[M]- 250.15743858 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