CID 512948

Chembl376845

Structural Information

Molecular Formula
C27H36O4
SMILES
CCCCCCCCCCCC(=O)OC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)C
InChI
InChI=1S/C27H36O4/c1-4-5-6-7-8-9-10-11-12-17-24(28)31-27-23(19-18-20(2)3)25(29)21-15-13-14-16-22(21)26(27)30/h13-16,18H,4-12,17,19H2,1-3H3
InChIKey
VADRSGILUPVRJF-UHFFFAOYSA-N
Compound name
[3-(3-methylbut-2-enyl)-1,4-dioxonaphthalen-2-yl] dodecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

424.26135 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.26863 208.3
[M+Na]+ 447.25057 212.2
[M-H]- 423.25407 210.9
[M+NH4]+ 442.29517 219.6
[M+K]+ 463.22451 206.7
[M+H-H2O]+ 407.25861 199.9
[M+HCOO]- 469.25955 224.6
[M+CH3COO]- 483.27520 233.0
[M+Na-2H]- 445.23602 204.2
[M]+ 424.26080 214.9
[M]- 424.26190 214.9
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.