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]+ 471.38328 233.1
[M+Na]+ 493.36522 232.4
[M-H]- 469.36872 234.7
[M+NH4]+ 488.40982 241.0
[M+K]+ 509.33916 227.3
[M+H-H2O]+ 453.37326 224.0
[M+HCOO]- 515.37420 247.1
[M+CH3COO]- 529.38985 240.2
[M+Na-2H]- 491.35067 228.4
[M]+ 470.37545 242.2
[M]- 470.37655 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.