CID 162999769

[(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] (z)-octadec-9-enoate

Structural Information

Molecular Formula
C47H86O15
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\CCCCCCCC
InChI
InChI=1S/C47H86O15/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/h16-17,35-37,40-48,51-56H,3-15,18-34H2,1-2H3/b17-16-/t35-,36-,37-,40+,41+,42+,43+,44-,45-,46-,47+/m1/s1
InChIKey
QPVAIYZJZDDVNF-HNZWPHORSA-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] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

890.5967 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.60398 304.6
[M+Na]+ 913.58592 301.9
[M-H]- 889.58942 299.5
[M+NH4]+ 908.63052 304.0
[M+K]+ 929.55986 304.8
[M+H-H2O]+ 873.59396 303.8
[M+HCOO]- 935.59490 312.5
[M+CH3COO]- 949.61055 305.6
[M+Na-2H]- 911.57137 315.4
[M]+ 890.59615 302.4
[M]- 890.59725 302.4
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.