CID 9543838

Dg(17:0/22:5/0:0)[iso2]

Structural Information

Molecular Formula
C42H72O5
SMILES
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C42H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-30-28-26-24-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,25,27,40,43H,3-4,6,8-10,12,14-16,18,20,23-24,26,28-39H2,1-2H3/b7-5-,13-11-,19-17-,22-21-,27-25-/t40-/m0/s1
InChIKey
AUTBVWVIWRHYJD-UXDFFJRFSA-N
Compound name
[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.53796 Da
Monoisotopic Mass

14.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.545236 265.9
[M+Na]+ 679.527178 272.4
[M-H]- 655.530684 253.6
[M+NH4]+ 674.571783 269.3
[M+K]+ 695.501118 274.1
[M+H-H2O]+ 639.535220 265.6
[M+HCOO]- 701.536161 269.7
[M+CH3COO]- 715.551811 271.5
[M+Na-2H]- 677.512626 249.5
[M]+ 656.53741142 264.3
[M]- 656.53850858 264.3
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.