CID 56936335

Dg(33:4)

Structural Information

Molecular Formula
C36H62O5
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C36H62O5/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/h11,13,16-17,19-20,23,25,34,37H,3-10,12,14-15,18,21-22,24,26-33H2,1-2H3/b13-11-,17-16-,20-19-,25-23-/t34-/m0/s1
InChIKey
FWGIBVDRTLDAHU-SQPUOAHRSA-N
Compound name
[(2S)-1-hydroxy-3-tridecanoyloxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.4597 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.46698 247.9
[M+Na]+ 597.44892 254.8
[M-H]- 573.45242 237.0
[M+NH4]+ 592.49352 251.1
[M+K]+ 613.42286 254.5
[M+H-H2O]+ 557.45696 248.2
[M+HCOO]- 619.45790 253.1
[M+CH3COO]- 633.47355 256.1
[M+Na-2H]- 595.43437 233.5
[M]+ 574.45915 246.6
[M]- 574.46025 246.6
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.