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

1
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

patents stripe