CID 10931024

Chembl499031

Structural Information

Molecular Formula
C51H78O15
SMILES
CC/C=C\C/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)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C51H78O15/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/h5-8,11-14,17-20,23-26,29,31,39-41,44-52,55-60H,3-4,9-10,15-16,21-22,27-28,30,32-38H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-/t39-,40-,41-,44+,45+,46+,47+,48-,49-,50-,51+/m1/s1
InChIKey
IXGDAVSSYHYPJX-GNQOIDSESA-N
Compound name
[(2S)-1-[(3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoyl]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,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

930.53406 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 931.54134 297.9
[M+Na]+ 953.52328 299.2
[M-H]- 929.52678 297.9
[M+NH4]+ 948.56788 299.7
[M+K]+ 969.49722 300.0
[M+H-H2O]+ 913.53132 297.3
[M+HCOO]- 975.53226 311.3
[M+CH3COO]- 989.54791 310.3
[M+Na-2H]- 951.50873 313.3
[M]+ 930.53351 295.0
[M]- 930.53461 295.0
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.