CID 21968346

202718-04-5

Structural Information

Molecular Formula
C18H24O3
SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H]4[C@H]2O4)CCC5=CC(=O)CC[C@]35O
InChI
InChI=1S/C18H24O3/c1-17-6-5-13-12(14(17)9-15-16(17)21-15)3-2-10-8-11(19)4-7-18(10,13)20/h8,12-16,20H,2-7,9H2,1H3/t12-,13+,14+,15-,16-,17+,18-/m1/s1
InChIKey
WLYKLZRFENOYIA-QQNKPZKVSA-N
Compound name
(1S,2S,4R,6S,7S,10S,11S)-11-hydroxy-7-methyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-15-en-14-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

288.17255 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.17983 168.2
[M+Na]+ 311.16177 176.8
[M-H]- 287.16527 173.7
[M+NH4]+ 306.20637 186.3
[M+K]+ 327.13571 172.8
[M+H-H2O]+ 271.16981 162.8
[M+HCOO]- 333.17075 175.9
[M+CH3COO]- 347.18640 178.0
[M+Na-2H]- 309.14722 171.8
[M]+ 288.17200 166.8
[M]- 288.17310 166.8
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

No patent data available for this compound.