CID 120290

Aspidin bb

Structural Information

Molecular Formula
C25H32O8
SMILES
CCCC(=O)C1=C(C(=C(C(C1=O)(C)C)O)CC2=C(C(=C(C(=C2O)C)OC)C(=O)CCC)O)O
InChI
InChI=1S/C25H32O8/c1-7-9-15(26)17-20(29)13(19(28)12(3)22(17)33-6)11-14-21(30)18(16(27)10-8-2)24(32)25(4,5)23(14)31/h28-31H,7-11H2,1-6H3
InChIKey
PLGZOIJJUOHZJA-UHFFFAOYSA-N
Compound name
2-butanoyl-4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

552
Patents

460.20972 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.216996 203.3
[M+Na]+ 483.198938 210.9
[M-H]- 459.202444 205.6
[M+NH4]+ 478.243543 212.2
[M+K]+ 499.172878 208.3
[M+H-H2O]+ 443.206980 197.3
[M+HCOO]- 505.207921 216.0
[M+CH3COO]- 519.223571 235.6
[M+Na-2H]- 481.184386 196.6
[M]+ 460.20917142 210.3
[M]- 460.21026858 210.3
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