CID 101749554

[(2s)-2-[(7z,10z,13z)-hexadeca-7,10,13-trienoyl]oxy-3-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5z,8z,11z,14z,17z)-icosa-5,8,11,14,17-pentaenoate

Structural Information

Molecular Formula
C45H70O10
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCC(=O)O[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C45H70O10/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-40(47)52-36-38(37-53-45-44(51)43(50)42(49)39(35-46)55-45)54-41(48)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h5-8,11-14,17-18,20-22,24-25,27,38-39,42-46,49-51H,3-4,9-10,15-16,19,23,26,28-37H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,18-17-,22-20-,24-21-,27-25-/t38-,39-,42+,43+,44-,45-/m1/s1
InChIKey
ULTARGKZTWTVIS-VZGDQDSMSA-N
Compound name
[(2S)-2-[(7Z,10Z,13Z)-hexadeca-7,10,13-trienoyl]oxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

770.4969 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.50418 276.2
[M+Na]+ 793.48612 281.1
[M-H]- 769.48962 271.7
[M+NH4]+ 788.53072 279.3
[M+K]+ 809.46006 281.0
[M+H-H2O]+ 753.49416 276.0
[M+HCOO]- 815.49510 286.7
[M+CH3COO]- 829.51075 283.6
[M+Na-2H]- 791.47157 257.5
[M]+ 770.49635 272.7
[M]- 770.49745 272.7
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.