CID 163067183

[(2s)-2-hydroxy-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]oxypropyl] (6z,9z,12z,15z)-octadeca-6,9,12,15-tetraenoate

Structural Information

Molecular Formula
C33H54O14
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[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C33H54O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h3-4,6-7,9-10,12-13,22-24,26-35,37-42H,2,5,8,11,14-21H2,1H3/b4-3-,7-6-,10-9-,13-12-/t22-,23-,24-,26+,27+,28+,29+,30-,31-,32-,33+/m1/s1
InChIKey
AXPZWZNFVKVRRH-WNLYTLCASA-N
Compound name
[(2S)-2-hydroxy-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]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

674.3514 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.35868 248.9
[M+Na]+ 697.34062 248.7
[M-H]- 673.34412 248.0
[M+NH4]+ 692.38522 244.6
[M+K]+ 713.31456 244.7
[M+H-H2O]+ 657.34866 247.7
[M+HCOO]- 719.34960 265.2
[M+CH3COO]- 733.36525 263.3
[M+Na-2H]- 695.32607 268.4
[M]+ 674.35085 244.8
[M]- 674.35195 244.8
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.