CID 8237

Flavaspidic acid

Structural Information

Molecular Formula
C24H30O8
SMILES
CCCC(=O)C1=C(C(=C(C(=C1O)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O)C)O
InChI
InChI=1S/C24H30O8/c1-6-8-14(25)16-19(28)11(3)18(27)12(20(16)29)10-13-21(30)17(15(26)9-7-2)23(32)24(4,5)22(13)31/h27-31H,6-10H2,1-5H3
InChIKey
NHVQLOCTXSMKIX-UHFFFAOYSA-N
Compound name
2-butanoyl-4-[(3-butanoyl-2,4,6-trihydroxy-5-methylphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

131
Patents

446.19406 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.20134 200.2
[M+Na]+ 469.18328 207.8
[M-H]- 445.18678 201.3
[M+NH4]+ 464.22788 209.0
[M+K]+ 485.15722 204.7
[M+H-H2O]+ 429.19132 194.6
[M+HCOO]- 491.19226 211.7
[M+CH3COO]- 505.20791 230.9
[M+Na-2H]- 467.16873 193.4
[M]+ 446.19351 205.0
[M]- 446.19461 205.0
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