CID 503738

Aspidin ab

Structural Information

Molecular Formula
C23H28O8
SMILES
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)C)O)O)C)OC
InChI
InChI=1S/C23H28O8/c1-7-8-14(25)16-18(27)12(17(26)10(2)20(16)31-6)9-13-19(28)15(11(3)24)22(30)23(4,5)21(13)29/h26-29H,7-9H2,1-6H3
InChIKey
MMOCYUAQZOKMOJ-UHFFFAOYSA-N
Compound name
2-acetyl-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
1
Annotation Hits

1
References

6
Patents

432.1784 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.18568 194.5
[M+Na]+ 455.16762 203.0
[M-H]- 431.17112 197.2
[M+NH4]+ 450.21222 204.6
[M+K]+ 471.14156 200.8
[M+H-H2O]+ 415.17566 188.9
[M+HCOO]- 477.17660 208.0
[M+CH3COO]- 491.19225 229.9
[M+Na-2H]- 453.15307 188.8
[M]+ 432.17785 200.9
[M]- 432.17895 200.9
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