CID 50904898

[(2s)-2-tetradecanoyloxy-3-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexadecanoate

Structural Information

Molecular Formula
C39H74O10
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C39H74O10/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-34(41)46-30-32(31-47-39-38(45)37(44)36(43)33(29-40)49-39)48-35(42)28-26-24-22-20-17-14-12-10-8-6-4-2/h32-33,36-40,43-45H,3-31H2,1-2H3/t32-,33-,36+,37+,38-,39-/m1/s1
InChIKey
CKBIDVMLGPCBEK-VMCAWQEMSA-N
Compound name
[(2S)-2-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.5282 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.53548 274.5
[M+Na]+ 725.51742 275.6
[M-H]- 701.52092 265.6
[M+NH4]+ 720.56202 275.1
[M+K]+ 741.49136 276.9
[M+H-H2O]+ 685.52546 274.5
[M+HCOO]- 747.52640 280.4
[M+CH3COO]- 761.54205 275.4
[M+Na-2H]- 723.50287 254.0
[M]+ 702.52765 272.1
[M]- 702.52875 272.1
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.