CID 91820238

18:3-18:3-dgdg

Structural Information

Molecular Formula
C51H84O15
SMILES
CC/C=C\C/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/C/C=C\CC
InChI
InChI=1S/C51H84O15/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/h5-8,11-14,17-20,39-41,44-52,55-60H,3-4,9-10,15-16,21-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12+,19-17-,20-18-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51-/m1/s1
InChIKey
KDYAPQVYJXUQNY-NCUIXIJTSA-N
Compound name
[(2S)-2-[(9Z,12E,15Z)-octadeca-9,12,15-trienoyl]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,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

612
Patents

936.581 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.588276 304.3
[M+Na]+ 959.570218 303.9
[M-H]- 935.573724 301.9
[M+NH4]+ 954.614823 305.2
[M+K]+ 975.544158 306.0
[M+H-H2O]+ 919.578260 303.5
[M+HCOO]- 981.579201 315.1
[M+CH3COO]- 995.594851 312.2
[M+Na-2H]- 957.555666 318.3
[M]+ 936.58045142 302.0
[M]- 936.58154858 302.0
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.