CID 44593525

Chembl451300

Structural Information

Molecular Formula
C45H68O10
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)O)O)O)COC(=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C45H68O10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29,31,38-39,42-46,49-51H,3-4,9-10,15-16,21-22,27-28,30,32-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-/t38-,39-,42+,43+,44-,45-/m1/s1
InChIKey
UORRAKMCELTARB-SQKRHONHSA-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-(hydroxymethyl)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

2
References

0
Patents

768.48126 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.48854 274.3
[M+Na]+ 791.47048 279.9
[M-H]- 767.47398 270.7
[M+NH4]+ 786.51508 277.8
[M+K]+ 807.44442 279.3
[M+H-H2O]+ 751.47852 274.3
[M+HCOO]- 813.47946 285.8
[M+CH3COO]- 827.49511 282.7
[M+Na-2H]- 789.45593 256.2
[M]+ 768.48071 270.7
[M]- 768.48181 270.7
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.