CID 131753064

Edulisin iv

Structural Information

Molecular Formula
C19H20O7
SMILES
CCC(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C
InChI
InChI=1S/C19H20O7/c1-5-13(21)24-17-15-12(23-18(17)19(3,4)26-10(2)20)8-6-11-7-9-14(22)25-16(11)15/h6-9,17-18H,5H2,1-4H3
InChIKey
YPBNKPNGOBYSJH-UHFFFAOYSA-N
Compound name
[8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.1209 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.12818 180.0
[M+Na]+ 383.11012 188.4
[M-H]- 359.11362 187.2
[M+NH4]+ 378.15472 194.2
[M+K]+ 399.08406 189.3
[M+H-H2O]+ 343.11816 174.8
[M+HCOO]- 405.11910 196.5
[M+CH3COO]- 419.13475 215.5
[M+Na-2H]- 381.09557 184.1
[M]+ 360.12035 189.3
[M]- 360.12145 189.3
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