CID 9896462

[(2s)-2-(12-methyltetradecanoyloxy)-3-[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 12-methyltetradecanoate

Structural Information

Molecular Formula
C39H74O10
SMILES
CCC(C)CCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCCCCC(C)CC
InChI
InChI=1S/C39H74O10/c1-5-30(3)23-19-15-11-7-9-13-17-21-25-34(41)46-28-32(29-47-39-38(45)37(44)36(43)33(27-40)49-39)48-35(42)26-22-18-14-10-8-12-16-20-24-31(4)6-2/h30-33,36-40,43-45H,5-29H2,1-4H3/t30?,31?,32-,33-,36+,37+,38-,39-/m1/s1
InChIKey
VANXCEHWELHRGW-XHRMYJLPSA-N
Compound name
[(2S)-2-(12-methyltetradecanoyloxy)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl] 12-methyltetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.5282 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.53548 273.3
[M+Na]+ 725.51742 275.4
[M-H]- 701.52092 267.3
[M+NH4]+ 720.56202 277.0
[M+K]+ 741.49136 277.8
[M+H-H2O]+ 685.52546 274.4
[M+HCOO]- 747.52640 274.4
[M+CH3COO]- 761.54205 277.1
[M+Na-2H]- 723.50287 254.1
[M]+ 702.52765 271.4
[M]- 702.52875 271.4
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.