CID 162887201

[(2s)-2-tetradecanoyloxy-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] (9z,12z)-octadeca-9,12-dienoate

Structural Information

Molecular Formula
C47H84O15
SMILES
CCCCCCCCCCCCCC(=O)O[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)COC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C47H84O15/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-38(49)57-32-35(60-39(50)30-28-26-24-22-19-14-12-10-8-6-4-2)33-58-46-45(56)43(54)41(52)37(62-46)34-59-47-44(55)42(53)40(51)36(31-48)61-47/h11,13,16-17,35-37,40-48,51-56H,3-10,12,14-15,18-34H2,1-2H3/b13-11-,17-16-/t35-,36-,37-,40+,41+,42+,43+,44-,45-,46-,47+/m1/s1
InChIKey
MFCADNGFFFAZEZ-DLFAOARNSA-N
Compound name
[(2S)-2-tetradecanoyloxy-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] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

888.581 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 889.58828 302.0
[M+Na]+ 911.57022 299.8
[M-H]- 887.57372 297.6
[M+NH4]+ 906.61482 301.6
[M+K]+ 927.54416 302.2
[M+H-H2O]+ 871.57826 301.2
[M+HCOO]- 933.57920 310.7
[M+CH3COO]- 947.59485 304.9
[M+Na-2H]- 909.55567 313.8
[M]+ 888.58045 299.6
[M]- 888.58155 299.6
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.