CID 5316871

Isosibiricin

Structural Information

Molecular Formula
C16H18O5
SMILES
CC(C)C(=O)CC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC
InChI
InChI=1S/C16H18O5/c1-9(2)12(17)7-11-14(20-4)8-13(19-3)10-5-6-15(18)21-16(10)11/h5-6,8-9H,7H2,1-4H3
InChIKey
ISXFUPHLGNGMIC-UHFFFAOYSA-N
Compound name
5,7-dimethoxy-8-(3-methyl-2-oxobutyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

290.11542 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.12270 162.9
[M+Na]+ 313.10464 172.1
[M-H]- 289.10814 168.8
[M+NH4]+ 308.14924 178.7
[M+K]+ 329.07858 171.7
[M+H-H2O]+ 273.11268 156.1
[M+HCOO]- 335.11362 183.4
[M+CH3COO]- 349.12927 205.3
[M+Na-2H]- 311.09009 166.5
[M]+ 290.11487 170.9
[M]- 290.11597 170.9
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

patents stripe