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]+ 457.36763 228.6
[M+Na]+ 479.34957 228.4
[M-H]- 455.35307 230.4
[M+NH4]+ 474.39417 237.1
[M+K]+ 495.32351 223.5
[M+H-H2O]+ 439.35761 219.7
[M+HCOO]- 501.35855 243.0
[M+CH3COO]- 515.37420 237.3
[M+Na-2H]- 477.33502 224.5
[M]+ 456.35980 237.4
[M]- 456.36090 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.