CID 56936399

1-(6z,9z,12z,15z-octadecatetraenoyl)-2-(9z,12z-heptadecadienoyl)-sn-glycerol

Structural Information

Molecular Formula
C38H62O5
SMILES
CCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C38H62O5/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-37(40)42-35-36(34-39)43-38(41)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,22,24,36,39H,3-4,6,8-9,14-15,20-21,23,25-35H2,1-2H3/b7-5-,12-10-,13-11-,18-16-,19-17-,24-22-/t36-/m0/s1
InChIKey
HZFAKVFYUFEXSU-QNPJJRBQSA-N
Compound name
[(2S)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-hydroxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

598.4597 Da
Monoisotopic Mass

11.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.46698 250.8
[M+Na]+ 621.44892 258.6
[M-H]- 597.45242 240.8
[M+NH4]+ 616.49352 254.7
[M+K]+ 637.42286 258.2
[M+H-H2O]+ 581.45696 251.0
[M+HCOO]- 643.45790 257.0
[M+CH3COO]- 657.47355 259.2
[M+Na-2H]- 619.43437 236.6
[M]+ 598.45915 249.1
[M]- 598.46025 249.1
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.