CID 10372454

[(2s)-1-(10-methylhexadecoxy)-3-[(2s,3r,4r,5s)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] 9-methyltetradecanoate

Structural Information

Molecular Formula
C40H78O8
SMILES
CCCCCCC(C)CCCCCCCCCOC[C@@H](COC1[C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)OC(=O)CCCCCCCC(C)CCCCC
InChI
InChI=1S/C40H78O8/c1-5-7-9-19-25-33(4)27-20-14-11-10-12-17-23-29-46-30-34(31-47-40-38(44)36(42)37(43)39(40)45)48-35(41)28-22-16-13-15-21-26-32(3)24-18-8-6-2/h32-34,36-40,42-45H,5-31H2,1-4H3/t32?,33?,34-,36+,37+,38-,39-/m0/s1
InChIKey
QUMDZKJCTLPJFE-CJXVXHDQSA-N
Compound name
[(2S)-1-(10-methylhexadecoxy)-3-[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxycyclopentyl]oxypropan-2-yl] 9-methyltetradecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.56964 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.57692 277.5
[M+Na]+ 709.55886 279.1
[M-H]- 685.56236 266.0
[M+NH4]+ 704.60346 277.3
[M+K]+ 725.53280 281.5
[M+H-H2O]+ 669.56690 275.3
[M+HCOO]- 731.56784 274.3
[M+CH3COO]- 745.58349 274.5
[M+Na-2H]- 707.54431 255.9
[M]+ 686.56909 274.2
[M]- 686.57019 274.2
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.