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
3
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 313.4
[M+Na]+ 963.60152 310.1
[M+NH4]+ 958.64612 308.7
[M+K]+ 979.57546 312.4
[M-H]- 939.60502 305.8
[M+Na-2H]- 961.58697 308.9
[M]+ 940.61175 310.7
[M]- 940.61285 310.7
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.