CID 11357032

Glandulone a

Structural Information

Molecular Formula
C15H18O3
SMILES
CC1=CC(=O)C(=CC1=O)C(C)CC/C=C(\C)/C=O
InChI
InChI=1S/C15H18O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7-9,11H,4,6H2,1-3H3/b10-5+
InChIKey
RBVBEULSUHQTPE-BJMVGYQFSA-N
Compound name
(E)-2-methyl-6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

246.1256 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.13288 154.2
[M+Na]+ 269.11482 161.5
[M-H]- 245.11832 157.8
[M+NH4]+ 264.15942 172.0
[M+K]+ 285.08876 158.6
[M+H-H2O]+ 229.12286 148.4
[M+HCOO]- 291.12380 174.8
[M+CH3COO]- 305.13945 197.0
[M+Na-2H]- 267.10027 154.1
[M]+ 246.12505 156.3
[M]- 246.12615 156.3
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.