CID 163054817

[(2s)-2-[(6z,9z,12z,15z)-octadeca-6,9,12,15-tetraenoyl]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
C47H72O10
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)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C47H72O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,21-23,26-29,40-41,44-48,51-53H,3-4,9-10,15-16,20,24-25,30-39H2,1-2H3/b7-5-,8-6-,13-11-,14-12-,19-17-,21-18-,23-22-,28-26-,29-27-/t40-,41-,44+,45+,46-,47-/m1/s1
InChIKey
SQIQZZJGWUWAFZ-VCNGFYMUSA-N
Compound name
[(2S)-2-[(6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoyl]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

796.5126 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 797.51988 280.6
[M+Na]+ 819.50182 285.8
[M-H]- 795.50532 276.2
[M+NH4]+ 814.54642 284.0
[M+K]+ 835.47576 286.1
[M+H-H2O]+ 779.50986 280.3
[M+HCOO]- 841.51080 291.2
[M+CH3COO]- 855.52645 288.0
[M+Na-2H]- 817.48727 261.7
[M]+ 796.51205 277.1
[M]- 796.51315 277.1
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.