CID 171120558

Mgdg(18:4(6z,9z,12z,15z)/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C45H70O9
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)O)O)O)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C45H70O9/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(46)51-36-39(37-52-45-44(50)43(49)42(48)38(3)53-45)54-41(47)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h6-9,12-15,18-21,24-27,38-39,42-45,48-50H,4-5,10-11,16-17,22-23,28-37H2,1-3H3/b8-6-,9-7-,14-12-,15-13-,20-18-,21-19-,26-24-,27-25-/t38-,39-,42+,43+,44-,45-/m1/s1
InChIKey
QCNHZKTWEFPCNJ-VUZARICBSA-N
Compound name
[(2S)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

754.502 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.50928 275.1
[M+Na]+ 777.49122 281.6
[M-H]- 753.49472 270.5
[M+NH4]+ 772.53582 279.8
[M+K]+ 793.46516 281.6
[M+H-H2O]+ 737.49926 276.1
[M+HCOO]- 799.50020 287.5
[M+CH3COO]- 813.51585 283.5
[M+Na-2H]- 775.47667 257.6
[M]+ 754.50145 272.4
[M]- 754.50255 272.4
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.