CID 14777483

Chembl3421823

Structural Information

Molecular Formula
C25H28O6
SMILES
CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(C(=C(C=C3O2)OC)O)CC=C(C)C)OC)C
InChI
InChI=1S/C25H28O6/c1-13(2)7-9-15-17(29-5)11-19-22(24(15)27)25(28)21-16(10-8-14(3)4)23(26)20(30-6)12-18(21)31-19/h7-8,11-12,26-27H,9-10H2,1-6H3
InChIKey
WDOPYKHYPKRXRJ-UHFFFAOYSA-N
Compound name
1,7-dihydroxy-3,6-dimethoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

424.1886 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.19588 202.9
[M+Na]+ 447.17782 212.6
[M-H]- 423.18132 207.3
[M+NH4]+ 442.22242 213.4
[M+K]+ 463.15176 209.1
[M+H-H2O]+ 407.18586 195.0
[M+HCOO]- 469.18680 218.2
[M+CH3COO]- 483.20245 230.9
[M+Na-2H]- 445.16327 201.9
[M]+ 424.18805 212.4
[M]- 424.18915 212.4
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