CID 366241

Castaneiolide

Structural Information

Molecular Formula
C22H28O8
SMILES
CCCCCC1CC2=C(C(C(CC3=C1C(=O)OC3=O)(CCCC)O)O)C(=O)OC2=O
InChI
InChI=1S/C22H28O8/c1-3-5-7-8-12-10-13-16(21(27)29-18(13)24)17(23)22(28,9-6-4-2)11-14-15(12)20(26)30-19(14)25/h12,17,23,28H,3-11H2,1-2H3
InChIKey
RKHYCZRKSYBVGA-UHFFFAOYSA-N
Compound name
10-butyl-9,10-dihydroxy-2-pentyl-6,14-dioxatricyclo[10.3.0.04,8]pentadeca-1(12),4(8)-diene-5,7,13,15-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

420.1784 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.18568 216.1
[M+Na]+ 443.16762 215.0
[M-H]- 419.17112 214.7
[M+NH4]+ 438.21222 214.8
[M+K]+ 459.14156 213.6
[M+H-H2O]+ 403.17566 206.1
[M+HCOO]- 465.17660 215.1
[M+CH3COO]- 479.19225 215.2
[M+Na-2H]- 441.15307 215.1
[M]+ 420.17785 214.8
[M]- 420.17895 214.8
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

No patent data available for this compound.