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
2
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]+ 289.179826 168.2
[M+Na]+ 311.161768 176.8
[M-H]- 287.165274 173.7
[M+NH4]+ 306.206373 186.3
[M+K]+ 327.135708 172.8
[M+H-H2O]+ 271.169810 162.8
[M+HCOO]- 333.170751 175.9
[M+CH3COO]- 347.186401 178.0
[M+Na-2H]- 309.147216 171.8
[M]+ 288.17200142 166.8
[M]- 288.17309858 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

patents stripe