CID 9981005

Cubebininolide

Structural Information

Molecular Formula
C24H30O8
SMILES
COC1=CC(=CC(=C1OC)OC)CC2COC(=O)C2CC3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C24H30O8/c1-26-18-9-14(10-19(27-2)22(18)30-5)7-16-13-32-24(25)17(16)8-15-11-20(28-3)23(31-6)21(12-15)29-4/h9-12,16-17H,7-8,13H2,1-6H3
InChIKey
VUNCHONBJWJYID-UHFFFAOYSA-N
Compound name
3,4-bis[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

446.19406 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.201336 203.9
[M+Na]+ 469.183278 211.3
[M-H]- 445.186784 215.0
[M+NH4]+ 464.227883 213.9
[M+K]+ 485.157218 211.5
[M+H-H2O]+ 429.191320 195.2
[M+HCOO]- 491.192261 224.6
[M+CH3COO]- 505.207911 234.3
[M+Na-2H]- 467.168726 200.8
[M]+ 446.19351142 216.3
[M]- 446.19460858 216.3
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