CID 131765976

Schembl31469160

Structural Information

Molecular Formula
C59H90O6
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C59H90O6/c1-4-7-10-13-16-19-22-25-28-29-32-34-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-35-31-27-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-28,30-32,34,36,38-41,43,56H,4-6,9,12-15,22-24,29,33,35,37,42,44-55H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,28-25-,30-26-,31-27-,34-32-,39-36-,41-38-,43-40-/t56-/m0/s1
InChIKey
XENIEBHGYGBGRY-CWLRZTELSA-N
Compound name
[(2S)-3-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

894.67377 Da
Monoisotopic Mass

17.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.68105 310.0
[M+Na]+ 917.66299 319.6
[M-H]- 893.66649 300.6
[M+NH4]+ 912.70759 320.6
[M+K]+ 933.63693 324.8
[M+H-H2O]+ 877.67103 310.5
[M+HCOO]- 939.67197 313.6
[M+CH3COO]- 953.68762 311.8
[M+Na-2H]- 915.64844 292.0
[M]+ 894.67322 309.8
[M]- 894.67432 309.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe