CID 171120048

Dgdg(18:3(9z,12z,15z)/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C51H84O15
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[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)COC(=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/h5,7,11-14,17-20,24,26,39-41,44-52,55-60H,3-4,6,8-10,15-16,21-23,25,27-38H2,1-2H3/b7-5-,13-11-,14-12-,19-17-,20-18-,26-24-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1
InChIKey
UBCNVHMEEQXGSB-HUDYVLETSA-N
Compound name
[(2S)-1-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

936.581 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.58828 304.3
[M+Na]+ 959.57022 303.9
[M-H]- 935.57372 301.9
[M+NH4]+ 954.61482 305.2
[M+K]+ 975.54416 306.0
[M+H-H2O]+ 919.57826 303.5
[M+HCOO]- 981.57920 315.1
[M+CH3COO]- 995.59485 312.2
[M+Na-2H]- 957.55567 318.3
[M]+ 936.58045 302.0
[M]- 936.58155 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.