CID 6478029

(4s,5r)-4-hydroxy-5-[(1e)-5-hydroxy-2,6-dimethyl-hepta-1,6-dienyl]-2-methyl-cyclopent-2-en-1-one

Structural Information

Molecular Formula
C15H22O3
SMILES
CC1=C[C@@H]([C@H](C1=O)/C=C(\C)/CCC(C(=C)C)O)O
InChI
InChI=1S/C15H22O3/c1-9(2)13(16)6-5-10(3)7-12-14(17)8-11(4)15(12)18/h7-8,12-14,16-17H,1,5-6H2,2-4H3/b10-7+/t12-,13?,14+/m1/s1
InChIKey
WVHLEAHKGQZCQR-OHAZWRCQSA-N
Compound name
(4S,5R)-4-hydroxy-5-[(1E)-5-hydroxy-2,6-dimethylhepta-1,6-dienyl]-2-methylcyclopent-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.15689 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 161.0
[M+Na]+ 273.14611 166.7
[M-H]- 249.14961 161.7
[M+NH4]+ 268.19071 179.0
[M+K]+ 289.12005 163.2
[M+H-H2O]+ 233.15415 156.3
[M+HCOO]- 295.15509 178.0
[M+CH3COO]- 309.17074 193.7
[M+Na-2H]- 271.13156 156.3
[M]+ 250.15634 159.9
[M]- 250.15744 159.9
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.