CID 5317952

Hainanmurpanin

Structural Information

Molecular Formula
C17H18O6
SMILES
CC(C)C(=O)C(C1=C(C=CC2=C1OC(=O)C=C2)OC)OC(=O)C
InChI
InChI=1S/C17H18O6/c1-9(2)15(20)17(22-10(3)18)14-12(21-4)7-5-11-6-8-13(19)23-16(11)14/h5-9,17H,1-4H3
InChIKey
VLHOVPZUSXEINR-UHFFFAOYSA-N
Compound name
[1-(7-methoxy-2-oxochromen-8-yl)-3-methyl-2-oxobutyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

318.11035 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.11763 168.9
[M+Na]+ 341.09957 176.3
[M-H]- 317.10307 174.3
[M+NH4]+ 336.14417 182.9
[M+K]+ 357.07351 176.8
[M+H-H2O]+ 301.10761 161.9
[M+HCOO]- 363.10855 187.5
[M+CH3COO]- 377.12420 209.7
[M+Na-2H]- 339.08502 170.5
[M]+ 318.10980 176.3
[M]- 318.11090 176.3
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

patents stripe