CID 25244533

Dgdg 18:2_18:2

Structural Information

Molecular Formula
C51H88O15
SMILES
CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(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-
InChIKey
MUUBILNSVLPLLL-MAZCIEHSSA-N
Compound name
[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-3-[3,4,5-trihydroxy-6-[[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
4
Annotation Hits

0
References

0
Patents

940.6123 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.61958 309.1
[M+Na]+ 963.60152 307.5
[M-H]- 939.60502 304.9
[M+NH4]+ 958.64612 309.3
[M+K]+ 979.57546 310.5
[M+H-H2O]+ 923.60956 308.1
[M+HCOO]- 985.61050 318.0
[M+CH3COO]- 999.62615 313.5
[M+Na-2H]- 961.58697 321.6
[M]+ 940.61175 307.1
[M]- 940.61285 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.