CID 21676269

Comosin

Structural Information

Molecular Formula
C19H18O8
SMILES
CC(=O)OCC1(COC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)OC)O
InChI
InChI=1S/C19H18O8/c1-10(20)26-8-19(11-3-4-15(25-2)13(22)5-11)9-27-16-7-12(21)6-14(23)17(16)18(19)24/h3-7,21-23H,8-9H2,1-2H3
InChIKey
IOLHWMMZYCBLRD-UHFFFAOYSA-N
Compound name
[5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-2H-chromen-3-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

374.10016 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.10744 182.2
[M+Na]+ 397.08938 190.3
[M-H]- 373.09288 187.3
[M+NH4]+ 392.13398 194.0
[M+K]+ 413.06332 189.3
[M+H-H2O]+ 357.09742 174.9
[M+HCOO]- 419.09836 196.9
[M+CH3COO]- 433.11401 212.2
[M+Na-2H]- 395.07483 185.2
[M]+ 374.09961 186.6
[M]- 374.10071 186.6
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

patents stripe