CID 171120559

Mgdg(20:4(8z,11z,14z,17z)/18:4(6z,9z,12z,15z))

Structural Information

Molecular Formula
C47H74O10
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C47H74O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26,28,40-41,44-48,51-53H,3-4,9-10,15-16,20,24-25,27,29-39H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,23-22-,28-26-/t40-,41-,44+,45+,46-,47-/m1/s1
InChIKey
ZFQKIXYNDKWBKW-XGLHNFIMSA-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-(hydroxymethyl)oxan-2-yl]oxypropyl] (8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

798.5282 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.53548 282.4
[M+Na]+ 821.51742 287.0
[M-H]- 797.52092 277.2
[M+NH4]+ 816.56202 285.5
[M+K]+ 837.49136 287.8
[M+H-H2O]+ 781.52546 282.1
[M+HCOO]- 843.52640 292.2
[M+CH3COO]- 857.54205 289.0
[M+Na-2H]- 819.50287 263.0
[M]+ 798.52765 279.1
[M]- 798.52875 279.1
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.