CID 480860

Glyasperin d

Structural Information

Molecular Formula
C22H26O5
SMILES
CC(=CCC1=C(C=C2C(=C1OC)C[C@@H](CO2)C3=C(C=C(C=C3)O)O)OC)C
InChI
InChI=1S/C22H26O5/c1-13(2)5-7-17-20(25-3)11-21-18(22(17)26-4)9-14(12-27-21)16-8-6-15(23)10-19(16)24/h5-6,8,10-11,14,23-24H,7,9,12H2,1-4H3/t14-/m0/s1
InChIKey
DDMAUIOCNQXFHL-AWEZNQCLSA-N
Compound name
4-[(3R)-5,7-dimethoxy-6-(3-methylbut-2-enyl)-3,4-dihydro-2H-chromen-3-yl]benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

67
Patents

370.178 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.18528 189.9
[M+Na]+ 393.16722 196.5
[M-H]- 369.17072 195.4
[M+NH4]+ 388.21182 200.9
[M+K]+ 409.14116 193.4
[M+H-H2O]+ 353.17526 181.7
[M+HCOO]- 415.17620 204.4
[M+CH3COO]- 429.19185 217.1
[M+Na-2H]- 391.15267 189.5
[M]+ 370.17745 192.7
[M]- 370.17855 192.7
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