CID 455902

Chembl129045

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
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 187.6
[M+Na]+ 411.14142 195.4
[M-H]- 387.14492 194.3
[M+NH4]+ 406.18602 200.7
[M+K]+ 427.11536 196.7
[M+H-H2O]+ 371.14946 180.4
[M+HCOO]- 433.15040 201.5
[M+CH3COO]- 447.16605 223.6
[M+Na-2H]- 409.12687 190.4
[M]+ 388.15165 195.9
[M]- 388.15275 195.9
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