CID 171120047

Dgdg(16:1(9z)/14:0)

Structural Information

Molecular Formula
C45H82O15
SMILES
CCCCCCCCCCCCCC(=O)O[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)COC(=O)CCCCCCC/C=C\CCCCCC
InChI
InChI=1S/C45H82O15/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-36(47)55-30-33(58-37(48)28-26-24-22-20-17-14-12-10-8-6-4-2)31-56-44-43(54)41(52)39(50)35(60-44)32-57-45-42(53)40(51)38(49)34(29-46)59-45/h13,15,33-35,38-46,49-54H,3-12,14,16-32H2,1-2H3/b15-13-/t33-,34-,35-,38+,39+,40+,41+,42-,43-,44-,45+/m1/s1
InChIKey
GNZMZFXXIFZQDA-RQRBVTKCSA-N
Compound name
[(2S)-2-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (Z)-hexadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

862.56537 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.57265 298.4
[M+Na]+ 885.55459 296.0
[M-H]- 861.55809 293.9
[M+NH4]+ 880.59919 297.7
[M+K]+ 901.52853 298.0
[M+H-H2O]+ 845.56263 297.7
[M+HCOO]- 907.56357 307.0
[M+CH3COO]- 921.57922 300.6
[M+Na-2H]- 883.54004 309.8
[M]+ 862.56482 295.8
[M]- 862.56592 295.8
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.