CID 76043348

1,3-dihydroxypropan-2-yl tetracosa-6,9,12,15,18,21-hexaenoate

Structural Information

Molecular Formula
C27H42O4
SMILES
CCC=CCC=CCC=CCC=CCC=CCC=CCCCCC(=O)OC(CO)CO
InChI
InChI=1S/C27H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)31-26(24-28)25-29/h3-4,6-7,9-10,12-13,15-16,18-19,26,28-29H,2,5,8,11,14,17,20-25H2,1H3
InChIKey
WMUDCZHZTVTGRX-UHFFFAOYSA-N
Compound name
1,3-dihydroxypropan-2-yl tetracosa-6,9,12,15,18,21-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.30832 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.31560 216.2
[M+Na]+ 453.29754 219.2
[M-H]- 429.30104 201.9
[M+NH4]+ 448.34214 210.4
[M+K]+ 469.27148 207.2
[M+H-H2O]+ 413.30558 208.7
[M+HCOO]- 475.30652 221.4
[M+CH3COO]- 489.32217 223.9
[M+Na-2H]- 451.28299 209.2
[M]+ 430.30777 208.8
[M]- 430.30887 208.8
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.