CID 5273619

(e)-24-(1,3-benzodioxol-5-yl)tetracos-3-en-2-one

Structural Information

Molecular Formula
C31H50O3
SMILES
CC(=O)/C=C/CCCCCCCCCCCCCCCCCCCCC1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C31H50O3/c1-28(32)22-20-18-16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-19-21-23-29-24-25-30-31(26-29)34-27-33-30/h20,22,24-26H,2-19,21,23,27H2,1H3/b22-20+
InChIKey
BSZGAXSXOVCCPS-LSDHQDQOSA-N
Compound name
(E)-24-(1,3-benzodioxol-5-yl)tetracos-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.376 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.383276 233.1
[M+Na]+ 493.365218 232.4
[M-H]- 469.368724 234.7
[M+NH4]+ 488.409823 241.0
[M+K]+ 509.339158 227.3
[M+H-H2O]+ 453.373260 224.0
[M+HCOO]- 515.374201 247.1
[M+CH3COO]- 529.389851 240.2
[M+Na-2H]- 491.350666 228.4
[M]+ 470.37545142 242.2
[M]- 470.37654858 242.2
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.