CID 90659307

1-(9z,12z,15z)-octadecatrienoyl-2-(7z,10z,13z)-hexadecatrienoyl-3-(beta-d-galactosyl)-sn-glycerol

Structural Information

Molecular Formula
C43H70O10
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCC/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C43H70O10/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-38(45)50-34-36(35-51-43-42(49)41(48)40(47)37(33-44)53-43)52-39(46)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,22,36-37,40-44,47-49H,3-4,9-10,15-16,20-21,23-35H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-19-/t36-,37-,40+,41+,42-,43-/m1/s1
InChIKey
ZRLAOEYZSKXGSL-RZRNQMRLSA-N
Compound name
[(2S)-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

3
Patents

746.4969 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.50418 273.7
[M+Na]+ 769.48612 277.8
[M-H]- 745.48962 268.3
[M+NH4]+ 764.53072 276.2
[M+K]+ 785.46006 277.8
[M+H-H2O]+ 729.49416 273.6
[M+HCOO]- 791.49510 283.3
[M+CH3COO]- 805.51075 280.2
[M+Na-2H]- 767.47157 254.8
[M]+ 746.49635 270.4
[M]- 746.49745 270.4
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

No patent data available for this compound.