CID 10439725

[(2s)-1-(10-methylhexadecoxy)-3-[(2s,3r,4r,5s)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] 14-methylpentadecanoate

Structural Information

Molecular Formula
C41H80O8
SMILES
CCCCCCC(C)CCCCCCCCCOC[C@@H](COC1[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OC(=O)CCCCCCCCCCCCC(C)C
InChI
InChI=1S/C41H80O8/c1-5-6-7-22-27-34(4)28-23-18-14-12-16-20-25-30-47-31-35(32-48-41-39(45)37(43)38(44)40(41)46)49-36(42)29-24-19-15-11-9-8-10-13-17-21-26-33(2)3/h33-35,37-41,43-46H,5-32H2,1-4H3/t34?,35-,37+,38+,39-,40-/m0/s1
InChIKey
DPGGHWKQIMRSAT-WUNDXSHJSA-N
Compound name
[(2S)-1-(10-methylhexadecoxy)-3-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] 14-methylpentadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

700.5853 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.59258 280.8
[M+Na]+ 723.57452 282.2
[M-H]- 699.57802 268.9
[M+NH4]+ 718.61912 280.6
[M+K]+ 739.54846 285.0
[M+H-H2O]+ 683.58256 278.5
[M+HCOO]- 745.58350 277.2
[M+CH3COO]- 759.59915 277.2
[M+Na-2H]- 721.55997 258.8
[M]+ 700.58475 277.5
[M]- 700.58585 277.5
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.