CID 90657438

18:2-18:2-dgdg

Structural Information

Molecular Formula
C51H88O15
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[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)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C51H88O15/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(53)61-36-39(64-43(54)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)37-62-50-49(60)47(58)45(56)41(66-50)38-63-51-48(59)46(57)44(55)40(35-52)65-51/h11-14,17-20,39-41,44-52,55-60H,3-10,15-16,21-38H2,1-2H3/b13-11-,14-12-,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51-/m1/s1
InChIKey
MUUBILNSVLPLLL-MEZUJYBGSA-N
Compound name
[(2S)-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

5
Patents

940.6123 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.619576 309.1
[M+Na]+ 963.601518 307.5
[M-H]- 939.605024 304.9
[M+NH4]+ 958.646123 309.3
[M+K]+ 979.575458 310.5
[M+H-H2O]+ 923.609560 308.1
[M+HCOO]- 985.610501 318.0
[M+CH3COO]- 999.626151 313.5
[M+Na-2H]- 961.586966 321.6
[M]+ 940.61175142 307.1
[M]- 940.61284858 307.1
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.