CID 75528893

Compound np-019391

Structural Information

Molecular Formula
C23H34O6
SMILES
CCC(C)CC(=O)OC1C2C(CC(=C1C(C)CCCOC(=O)C)C)OC(=O)C2=C
InChI
InChI=1S/C23H34O6/c1-7-13(2)11-19(25)29-22-20(14(3)9-8-10-27-17(6)24)15(4)12-18-21(22)16(5)23(26)28-18/h13-14,18,21-22H,5,7-12H2,1-4,6H3
InChIKey
VARCUXZWTHLZBR-UHFFFAOYSA-N
Compound name
[5-(5-acetyloxypentan-2-yl)-6-methyl-3-methylidene-2-oxo-3a,4,7,7a-tetrahydro-1-benzofuran-4-yl] 3-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

406.23553 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.242806 199.6
[M+Na]+ 429.224748 203.4
[M-H]- 405.228254 203.3
[M+NH4]+ 424.269353 212.2
[M+K]+ 445.198688 202.3
[M+H-H2O]+ 389.232790 194.1
[M+HCOO]- 451.233731 212.5
[M+CH3COO]- 465.249381 229.5
[M+Na-2H]- 427.210196 192.1
[M]+ 406.23498142 205.5
[M]- 406.23607858 205.5
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

No patent data available for this compound.