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
3
Annotation Hits

8
References

28
Patents

230.13068 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.137956 151.5
[M+Na]+ 253.119898 158.7
[M-H]- 229.123404 158.8
[M+NH4]+ 248.164503 173.0
[M+K]+ 269.093838 157.3
[M+H-H2O]+ 213.127940 148.9
[M+HCOO]- 275.128881 168.7
[M+CH3COO]- 289.144531 163.9
[M+Na-2H]- 251.105346 151.0
[M]+ 230.13013142 147.0
[M]- 230.13122858 147.0
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