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]+ 657.54524 265.9
[M+Na]+ 679.52718 272.4
[M-H]- 655.53068 253.6
[M+NH4]+ 674.57178 269.3
[M+K]+ 695.50112 274.1
[M+H-H2O]+ 639.53522 265.6
[M+HCOO]- 701.53616 269.7
[M+CH3COO]- 715.55181 271.5
[M+Na-2H]- 677.51263 249.5
[M]+ 656.53741 264.3
[M]- 656.53851 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.