CID 56936336

Dg(13:0/20:5(5z,8z,11z,14z,17z)/0:0)[iso2]

Structural Information

Molecular Formula
C36H60O5
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C36H60O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-36(39)41-34(32-37)33-40-35(38)30-28-26-24-22-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,23,25,34,37H,3-4,6,8-10,12,14-15,18,21-22,24,26-33H2,1-2H3/b7-5-,13-11-,17-16-,20-19-,25-23-/t34-/m0/s1
InChIKey
BBHULGPKYCCBME-AXCVOLLUSA-N
Compound name
[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.4441 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.45138 245.9
[M+Na]+ 595.43332 253.5
[M-H]- 571.43682 235.9
[M+NH4]+ 590.47792 249.5
[M+K]+ 611.40726 252.7
[M+H-H2O]+ 555.44136 246.3
[M+HCOO]- 617.44230 252.0
[M+CH3COO]- 631.45795 254.8
[M+Na-2H]- 593.41877 232.1
[M]+ 572.44355 244.5
[M]- 572.44465 244.5
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.