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]+ 247.132876 154.0
[M+Na]+ 269.114818 162.5
[M-H]- 245.118324 158.5
[M+NH4]+ 264.159423 175.8
[M+K]+ 285.088758 158.5
[M+H-H2O]+ 229.122860 150.0
[M+HCOO]- 291.123801 168.2
[M+CH3COO]- 305.139451 193.2
[M+Na-2H]- 267.100266 156.1
[M]+ 246.12505142 150.4
[M]- 246.12614858 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.