CID 5273618

(e)-23-(1,3-benzodioxol-5-yl)tricos-3-en-2-one

Structural Information

Molecular Formula
C30H48O3
SMILES
CC(=O)/C=C/CCCCCCCCCCCCCCCCCCCC1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C30H48O3/c1-27(31)21-19-17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20-22-28-23-24-29-30(25-28)33-26-32-29/h19,21,23-25H,2-18,20,22,26H2,1H3/b21-19+
InChIKey
SOYQRZXFJYCCKX-XUTLUUPISA-N
Compound name
(E)-23-(1,3-benzodioxol-5-yl)tricos-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

456.36035 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.367626 228.6
[M+Na]+ 479.349568 228.4
[M-H]- 455.353074 230.4
[M+NH4]+ 474.394173 237.1
[M+K]+ 495.323508 223.5
[M+H-H2O]+ 439.357610 219.7
[M+HCOO]- 501.358551 243.0
[M+CH3COO]- 515.374201 237.3
[M+Na-2H]- 477.335016 224.5
[M]+ 456.35980142 237.4
[M]- 456.36089858 237.4
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.