CID 163108096

[(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] (3z,6z,9z,12z,15z)-octadeca-3,6,9,12,15-pentaenoate

Structural Information

Molecular Formula
C33H52O14
SMILES
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(=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/C33H52O14/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/h3-4,6-7,9-10,12-13,15-16,22-24,26-35,37-42H,2,5,8,11,14,17-21H2,1H3/b4-3-,7-6-,10-9-,13-12-,16-15-/t22-,23-,24-,26+,27+,28+,29+,30-,31-,32-,33+/m1/s1
InChIKey
DAFIPQDMWOZAJW-ZNISSXSSSA-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] (3Z,6Z,9Z,12Z,15Z)-octadeca-3,6,9,12,15-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.3357 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.34298 246.4
[M+Na]+ 695.32492 246.8
[M-H]- 671.32842 246.4
[M+NH4]+ 690.36952 242.4
[M+K]+ 711.29886 242.3
[M+H-H2O]+ 655.33296 245.3
[M+HCOO]- 717.33390 263.6
[M+CH3COO]- 731.34955 262.5
[M+Na-2H]- 693.31037 266.7
[M]+ 672.33515 243.1
[M]- 672.33625 243.1
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.