CID 474516

1,2-dehydro-3-epi-isotelekin

Structural Information

Molecular Formula
C15H18O3
SMILES
C[C@@]12C[C@@H]3[C@H](C[C@H]1C(=C)[C@H](C=C2)O)C(=C)C(=O)O3
InChI
InChI=1S/C15H18O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,10-13,16H,1-2,6-7H2,3H3/t10-,11+,12+,13-,15-/m1/s1
InChIKey
IAQSDVSTWFUONY-NLRWUALESA-N
Compound name
(3aR,4aR,6S,8aS,9aR)-6-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,9,9a-hexahydrobenzo[f][1]benzofuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

246.1256 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.13288 154.0
[M+Na]+ 269.11482 162.5
[M-H]- 245.11832 158.5
[M+NH4]+ 264.15942 175.8
[M+K]+ 285.08876 158.5
[M+H-H2O]+ 229.12286 150.0
[M+HCOO]- 291.12380 168.2
[M+CH3COO]- 305.13945 193.2
[M+Na-2H]- 267.10027 156.1
[M]+ 246.12505 150.4
[M]- 246.12615 150.4
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

No patent data available for this compound.