CID 15276377

Herbertenolide

Structural Information

Molecular Formula
C15H18O2
SMILES
CC1=CC2=C(C=C1)OC(=O)[C@@]3([C@@]2(CCC3)C)C
InChI
InChI=1S/C15H18O2/c1-10-5-6-12-11(9-10)14(2)7-4-8-15(14,3)13(16)17-12/h5-6,9H,4,7-8H2,1-3H3/t14-,15-/m1/s1
InChIKey
AJPFVAMFLSGCAO-HUUCEWRRSA-N
Compound name
(3aS,9bR)-3a,8,9b-trimethyl-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

230.13068 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.13796 150.0
[M+Na]+ 253.11990 159.9
[M-H]- 229.12340 156.5
[M+NH4]+ 248.16450 175.2
[M+K]+ 269.09384 157.1
[M+H-H2O]+ 213.12794 145.2
[M+HCOO]- 275.12888 168.4
[M+CH3COO]- 289.14453 163.8
[M+Na-2H]- 251.10535 156.6
[M]+ 230.13013 150.6
[M]- 230.13123 150.6
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.