CID 8238

Desaspidin

Structural Information

Molecular Formula
C24H30O8
SMILES
CCCC(=O)C1=C(C(=C(C=C1O)OC)CC2=C(C(C(=O)C(=C2O)C(=O)CCC)(C)C)O)O
InChI
InChI=1S/C24H30O8/c1-6-8-14(25)18-16(27)11-17(32-5)12(20(18)28)10-13-21(29)19(15(26)9-7-2)23(31)24(3,4)22(13)30/h11,27-30H,6-10H2,1-5H3
InChIKey
XDIZFCKCCMUFFG-UHFFFAOYSA-N
Compound name
2-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

8
References

126
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 207.5
[M-H]- 445.18678 202.4
[M+NH4]+ 464.22788 209.5
[M+K]+ 485.15722 204.9
[M+H-H2O]+ 429.19132 194.1
[M+HCOO]- 491.19226 213.4
[M+CH3COO]- 505.20791 231.2
[M+Na-2H]- 467.16873 194.6
[M]+ 446.19351 206.5
[M]- 446.19461 206.5
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