CID 6444600

11033-23-1

Structural Information

Molecular Formula
C17H26O4
SMILES
C[C@H]1CC/C=C(\[C@H](/C=C\[C@@](/C=C\C(=O)O[C@@H]1C)(C)O)O)/C
InChI
InChI=1S/C17H26O4/c1-12-6-5-7-13(2)15(18)8-10-17(4,20)11-9-16(19)21-14(12)3/h7-12,14-15,18,20H,5-6H2,1-4H3/b10-8-,11-9-,13-7-/t12-,14+,15-,17+/m0/s1
InChIKey
RLNOIXQIRICASI-HTNMZXOESA-N
Compound name
(3Z,5R,6Z,8S,9Z,13S,14R)-5,8-dihydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-trien-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

105
Patents

294.1831 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.19038 165.3
[M+Na]+ 317.17232 176.4
[M+NH4]+ 312.21692 172.0
[M+K]+ 333.14626 169.7
[M-H]- 293.17582 168.1
[M+Na-2H]- 315.15777 170.5
[M]+ 294.18255 167.4
[M]- 294.18365 167.4
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

patents stripe