CID 25244865

Dgdg 18:2_18:3

Structural Information

Molecular Formula
C51H86O15
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\C/C=C\CC
InChI
InChI=1S/C51H86O15/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/h6,8,11-14,17-20,39-41,44-52,55-60H,3-5,7,9-10,15-16,21-38H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,20-18-
InChIKey
GKSHYDZIFVNLSS-DYXXURTGSA-N
Compound name
[2-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]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

938.5967 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 939.60398 306.6
[M+Na]+ 961.58592 305.7
[M-H]- 937.58942 303.4
[M+NH4]+ 956.63052 307.2
[M+K]+ 977.55986 308.2
[M+H-H2O]+ 921.59396 305.8
[M+HCOO]- 983.59490 316.5
[M+CH3COO]- 997.61055 312.9
[M+Na-2H]- 959.57137 319.9
[M]+ 938.59615 304.5
[M]- 938.59725 304.5
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.