CID 13870530

5-iodo-7z,10z,13z,16z,19z-docosapentaen-4-olide

Structural Information

Molecular Formula
C22H31IO2
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(C1CCC(=O)O1)I
InChI
InChI=1S/C22H31IO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22(24)25-21/h3-4,6-7,9-10,12-13,15-16,20-21H,2,5,8,11,14,17-19H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-
InChIKey
JVGLFGABRWZJME-JLNKQSITSA-N
Compound name
5-[(3Z,6Z,9Z,12Z,15Z)-1-iodooctadeca-3,6,9,12,15-pentaenyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

454.13687 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.14415 204.1
[M+Na]+ 477.12609 199.7
[M-H]- 453.12959 198.7
[M+NH4]+ 472.17069 213.1
[M+K]+ 493.10003 199.3
[M+H-H2O]+ 437.13413 193.5
[M+HCOO]- 499.13507 216.6
[M+CH3COO]- 513.15072 218.6
[M+Na-2H]- 475.11154 187.7
[M]+ 454.13632 202.5
[M]- 454.13742 202.5
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