CID 71480315

[(2s)-2-hydroxy-3-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6z,9z,12z,15z)-octadeca-6,9,12,15-tetraenoate

Structural Information

Molecular Formula
C27H44O9
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O
InChI
InChI=1S/C27H44O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h3-4,6-7,9-10,12-13,21-22,24-29,31-33H,2,5,8,11,14-20H2,1H3/b4-3-,7-6-,10-9-,13-12-/t21-,22-,24+,25+,26-,27-/m1/s1
InChIKey
OBLUCMMNMFITHB-MBUYTSNMSA-N
Compound name
[(2S)-2-hydroxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.2985 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.30578 226.8
[M+Na]+ 535.28772 225.0
[M-H]- 511.29122 217.3
[M+NH4]+ 530.33232 219.0
[M+K]+ 551.26166 220.3
[M+H-H2O]+ 495.29576 218.8
[M+HCOO]- 557.29670 235.9
[M+CH3COO]- 571.31235 234.0
[M+Na-2H]- 533.27317 217.7
[M]+ 512.29795 216.9
[M]- 512.29905 216.9
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.