CID 131753022

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

Structural Information

Molecular Formula
C33H56O14
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OCC(COC1C(C(C(C(O1)COC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
InChI
InChI=1S/C33H56O14/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/h3-4,6-7,9-10,22-24,26-35,37-42H,2,5,8,11-21H2,1H3/b4-3-,7-6-,10-9-
InChIKey
MPSGDHOYFIUPSO-PDBXOOCHSA-N
Compound name
[2-hydroxy-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

676.367 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.37428 258.9
[M+Na]+ 699.35622 257.0
[M+NH4]+ 694.40082 253.0
[M+K]+ 715.33016 255.4
[M-H]- 675.35972 254.3
[M+Na-2H]- 697.34167 258.7
[M]+ 676.36645 256.3
[M]- 676.36755 256.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.