CID 171121178

Stemobenoid a

Structural Information

Molecular Formula
C17H18O4
SMILES
CC1=C(C(=CC(=O)C1=O)OC)CCC2=CC=CC=C2OC
InChI
InChI=1S/C17H18O4/c1-11-13(16(21-3)10-14(18)17(11)19)9-8-12-6-4-5-7-15(12)20-2/h4-7,10H,8-9H2,1-3H3
InChIKey
ITARVNSTXKENDC-UHFFFAOYSA-N
Compound name
5-methoxy-4-[2-(2-methoxyphenyl)ethyl]-3-methylcyclohexa-3,5-diene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.1205 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.12778 163.0
[M+Na]+ 309.10972 172.2
[M-H]- 285.11322 170.5
[M+NH4]+ 304.15432 179.4
[M+K]+ 325.08366 169.3
[M+H-H2O]+ 269.11776 155.5
[M+HCOO]- 331.11870 186.2
[M+CH3COO]- 345.13435 203.9
[M+Na-2H]- 307.09517 165.2
[M]+ 286.11995 168.1
[M]- 286.12105 168.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.