CID 11486751

[(13e,15e,18z,20z)-4-oxopentacosa-13,15,18,20-tetraen-11-ynyl] acetate

Structural Information

Molecular Formula
C27H40O3
SMILES
CCCC/C=C\C=C/C/C=C/C=C/C#CCCCCCCC(=O)CCCOC(=O)C
InChI
InChI=1S/C27H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-27(29)24-22-25-30-26(2)28/h6-9,11-14H,3-5,10,17-25H2,1-2H3/b7-6-,9-8-,12-11+,14-13+
InChIKey
MQFYSKCKJUCJJZ-HYPSEFPRSA-N
Compound name
[(13E,15E,18Z,20Z)-4-oxopentacosa-13,15,18,20-tetraen-11-ynyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

412.29776 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.30504 204.8
[M+Na]+ 435.28698 208.4
[M-H]- 411.29048 201.8
[M+NH4]+ 430.33158 214.5
[M+K]+ 451.26092 200.6
[M+H-H2O]+ 395.29502 191.6
[M+HCOO]- 457.29596 224.0
[M+CH3COO]- 471.31161 229.4
[M+Na-2H]- 433.27243 199.1
[M]+ 412.29721 205.8
[M]- 412.29831 205.8
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.