CID 10349532

[(2s)-1-(10-methylhexadecoxy)-3-[(2s,3r,4r,5s)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] tetradecanoate

Structural Information

Molecular Formula
C39H76O8
SMILES
CCCCCCCCCCCCCC(=O)O[C@@H](COCCCCCCCCCC(C)CCCCCC)COC1[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O
InChI
InChI=1S/C39H76O8/c1-4-6-8-10-11-12-13-14-17-20-24-28-34(40)47-33(31-46-39-37(43)35(41)36(42)38(39)44)30-45-29-25-21-18-15-16-19-23-27-32(3)26-22-9-7-5-2/h32-33,35-39,41-44H,4-31H2,1-3H3/t32?,33-,35+,36+,37-,38-/m0/s1
InChIKey
PGCYPCREUIJSEF-WKSUQRGUSA-N
Compound name
[(2S)-1-(10-methylhexadecoxy)-3-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] tetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.554 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.56128 274.9
[M+Na]+ 695.54322 276.2
[M-H]- 671.54672 262.3
[M+NH4]+ 690.58782 273.2
[M+K]+ 711.51716 277.6
[M+H-H2O]+ 655.55126 272.3
[M+HCOO]- 717.55220 274.5
[M+CH3COO]- 731.56785 271.1
[M+Na-2H]- 693.52867 253.1
[M]+ 672.55345 271.3
[M]- 672.55455 271.3
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.