CID 91736606

Edulisin iii

Structural Information

Molecular Formula
C21H24O7
SMILES
CCC(C)C(=O)OC1C(OC2=C1C3=C(C=C2)C=CC(=O)O3)C(C)(C)OC(=O)C
InChI
InChI=1S/C21H24O7/c1-6-11(2)20(24)27-18-16-14(25-19(18)21(4,5)28-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3
InChIKey
UBLBUWKMSDCDLT-UHFFFAOYSA-N
Compound name
[8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrofuro[2,3-h]chromen-9-yl] 2-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.1522 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.15948 189.2
[M+Na]+ 411.14142 196.3
[M-H]- 387.14492 196.0
[M+NH4]+ 406.18602 202.1
[M+K]+ 427.11536 197.4
[M+H-H2O]+ 371.14946 183.8
[M+HCOO]- 433.15040 203.9
[M+CH3COO]- 447.16605 222.3
[M+Na-2H]- 409.12687 191.1
[M]+ 388.15165 198.5
[M]- 388.15275 198.5
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

No patent data available for this compound.