CID 131752399

Glandulone b

Structural Information

Molecular Formula
C15H16O3
SMILES
CC1=CC(=O)C(=CC1=O)/C(=C/C/C=C(\C)/C=O)/C
InChI
InChI=1S/C15H16O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5-9H,4H2,1-3H3/b10-5+,11-6+
InChIKey
TUGXTSKUBLGSJF-YOYBCKCWSA-N
Compound name
(2E,5E)-2-methyl-6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hepta-2,5-dienal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.10994 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.117216 152.5
[M+Na]+ 267.099158 160.3
[M-H]- 243.102664 156.2
[M+NH4]+ 262.143763 170.5
[M+K]+ 283.073098 156.8
[M+H-H2O]+ 227.107200 147.0
[M+HCOO]- 289.108141 173.5
[M+CH3COO]- 303.123791 195.5
[M+Na-2H]- 265.084606 152.5
[M]+ 244.10939142 153.9
[M]- 244.11048858 153.9
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.