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]+ 389.159476 189.2
[M+Na]+ 411.141418 196.3
[M-H]- 387.144924 196.0
[M+NH4]+ 406.186023 202.1
[M+K]+ 427.115358 197.4
[M+H-H2O]+ 371.149460 183.8
[M+HCOO]- 433.150401 203.9
[M+CH3COO]- 447.166051 222.3
[M+Na-2H]- 409.126866 191.1
[M]+ 388.15165142 198.5
[M]- 388.15274858 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.