CID 5273613

(e)-16-(1,3-benzodioxol-5-yl)hexadec-15-en-2-one

Structural Information

Molecular Formula
C23H34O3
SMILES
CC(=O)CCCCCCCCCCCC/C=C/C1=CC2=C(C=C1)OCO2
InChI
InChI=1S/C23H34O3/c1-20(24)14-12-10-8-6-4-2-3-5-7-9-11-13-15-21-16-17-22-23(18-21)26-19-25-22/h13,15-18H,2-12,14,19H2,1H3/b15-13+
InChIKey
RSLLRVSPUBUTHT-FYWRMAATSA-N
Compound name
(E)-16-(1,3-benzodioxol-5-yl)hexadec-15-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.2508 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.25808 196.3
[M+Na]+ 381.24002 199.3
[M-H]- 357.24352 199.7
[M+NH4]+ 376.28462 209.1
[M+K]+ 397.21396 196.2
[M+H-H2O]+ 341.24806 188.9
[M+HCOO]- 403.24900 213.4
[M+CH3COO]- 417.26465 216.8
[M+Na-2H]- 379.22547 196.2
[M]+ 358.25025 202.9
[M]- 358.25135 202.9
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.