CID 11022681

(s)-angelicain

Structural Information

Molecular Formula
C15H16O6
SMILES
CC(C)(C1CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)CO)O
InChI
InChI=1S/C15H16O6/c1-15(2,19)12-4-8-10(21-12)5-11-13(14(8)18)9(17)3-7(6-16)20-11/h3,5,12,16,18-19H,4,6H2,1-2H3
InChIKey
FHCHSXPHLRBEBR-UHFFFAOYSA-N
Compound name
4-hydroxy-7-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

292.0947 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.10198 162.4
[M+Na]+ 315.08392 172.3
[M-H]- 291.08742 166.4
[M+NH4]+ 310.12852 177.9
[M+K]+ 331.05786 170.9
[M+H-H2O]+ 275.09196 158.4
[M+HCOO]- 337.09290 177.1
[M+CH3COO]- 351.10855 196.8
[M+Na-2H]- 313.06937 168.6
[M]+ 292.09415 166.8
[M]- 292.09525 166.8
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