CID 5497154

Mgdg-o

Structural Information

Molecular Formula
C43H68O11
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCC[C@H]2C=CC(=O)[C@H]2C/C=C\CC
InChI
InChI=1S/C43H68O11/c1-3-5-7-8-9-10-11-12-13-14-15-18-23-27-39(47)53-34(32-52-43-42(50)41(49)40(48)37(30-44)54-43)31-51-38(46)26-22-19-16-17-21-24-33-28-29-36(45)35(33)25-20-6-4-2/h5-7,9-10,12-13,20,28-29,33-35,37,40-44,48-50H,3-4,8,11,14-19,21-27,30-32H2,1-2H3/b7-5-,10-9-,13-12-,20-6-/t33-,34+,35-,37+,40-,41-,42+,43+/m0/s1
InChIKey
CWRWJDAEKWYUJT-CGKXPTHNSA-N
Compound name
[(2S)-1-[8-[(1S,5S)-4-oxo-5-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl]octanoyloxy]-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropan-2-yl] (7Z,10Z,13Z)-hexadeca-7,10,13-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

462
Patents

760.47614 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.48342 272.0
[M+Na]+ 783.46536 278.1
[M-H]- 759.46886 268.3
[M+NH4]+ 778.50996 276.0
[M+K]+ 799.43930 275.6
[M+H-H2O]+ 743.47340 273.4
[M+HCOO]- 805.47434 285.3
[M+CH3COO]- 819.48999 283.5
[M+Na-2H]- 781.45081 253.0
[M]+ 760.47559 269.7
[M]- 760.47669 269.7
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