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]+ 245.11722 152.5
[M+Na]+ 267.09916 160.3
[M-H]- 243.10266 156.2
[M+NH4]+ 262.14376 170.5
[M+K]+ 283.07310 156.8
[M+H-H2O]+ 227.10720 147.0
[M+HCOO]- 289.10814 173.5
[M+CH3COO]- 303.12379 195.5
[M+Na-2H]- 265.08461 152.5
[M]+ 244.10939 153.9
[M]- 244.11049 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.