CID 100572

Eremanthin

Structural Information

Molecular Formula
C15H18O2
SMILES
CC1=CC[C@@H]2[C@@H]([C@@H]3[C@H]1CCC3=C)OC(=O)C2=C
InChI
InChI=1S/C15H18O2/c1-8-4-7-12-10(3)15(16)17-14(12)13-9(2)5-6-11(8)13/h4,11-14H,2-3,5-7H2,1H3/t11-,12-,13-,14-/m0/s1
InChIKey
BWRZDLYJNURUHS-XUXIUFHCSA-N
Compound name
(3aS,6aR,9aR,9bS)-6-methyl-3,9-dimethylidene-4,6a,7,8,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

13
Patents

230.13068 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.13796 153.5
[M+Na]+ 253.11990 161.8
[M+NH4]+ 248.16450 161.5
[M+K]+ 269.09384 160.5
[M-H]- 229.12340 155.8
[M+Na-2H]- 251.10535 153.6
[M]+ 230.13013 155.1
[M]- 230.13123 155.1
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