CID 13657056

6-iodo-8z,11z,14z-eicosatrien-5-olide

Structural Information

Molecular Formula
C20H31IO2
SMILES
CCCCC/C=C\C/C=C\C/C=C\CC(C1CCCC(=O)O1)I
InChI
InChI=1S/C20H31IO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)19-16-14-17-20(22)23-19/h6-7,9-10,12-13,18-19H,2-5,8,11,14-17H2,1H3/b7-6-,10-9-,13-12-
InChIKey
FCRONHVVGUHKJB-QNEBEIHSSA-N
Compound name
6-[(3Z,6Z,9Z)-1-iodopentadeca-3,6,9-trienyl]oxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

430.13687 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.14415 196.2
[M+Na]+ 453.12609 190.9
[M-H]- 429.12959 190.7
[M+NH4]+ 448.17069 204.3
[M+K]+ 469.10003 192.4
[M+H-H2O]+ 413.13413 185.1
[M+HCOO]- 475.13507 206.9
[M+CH3COO]- 489.15072 216.0
[M+Na-2H]- 451.11154 182.0
[M]+ 430.13632 193.4
[M]- 430.13742 193.4
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

patents stripe