CID 9543742

Dg(17:0/20:3/0:0)[iso2]

Structural Information

Molecular Formula
C40H72O5
SMILES
CCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C40H72O5/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(43)45-38(36-41)37-44-39(42)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h11,13,17,19,21,23,38,41H,3-10,12,14-16,18,20,22,24-37H2,1-2H3/b13-11-,19-17-,23-21-/t38-/m0/s1
InChIKey
NODXHXGVYXQOBW-XCEQCKEVSA-N
Compound name
[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

632.53796 Da
Monoisotopic Mass

14.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.54524 263.4
[M+Na]+ 655.52718 269.0
[M-H]- 631.53068 250.1
[M+NH4]+ 650.57178 266.2
[M+K]+ 671.50112 270.9
[M+H-H2O]+ 615.53522 263.2
[M+HCOO]- 677.53616 266.2
[M+CH3COO]- 691.55181 268.4
[M+Na-2H]- 653.51263 246.8
[M]+ 632.53741 262.2
[M]- 632.53851 262.2
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.