CID 129316160

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

Structural Information

Molecular Formula
C45H84O15
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)O)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C45H84O15/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-36(47)55-30-33(58-37(48)28-26-24-22-20-17-14-12-10-8-6-4-2)31-56-44-43(54)41(52)39(50)35(60-44)32-57-45-42(53)40(51)38(49)34(29-46)59-45/h33-35,38-46,49-54H,3-32H2,1-2H3/t33-,34-,35-,38+,39+,40+,41+,42-,43-,44-,45+/m1/s1
InChIKey
YVLOWIIIBDVWOW-GOHHXVKMSA-N
Compound name
[(2S)-2-tetradecanoyloxy-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxypropyl] hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

864.581 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.58828 301.1
[M+Na]+ 887.57022 298.1
[M-H]- 863.57372 295.8
[M+NH4]+ 882.61482 300.2
[M+K]+ 903.54416 300.6
[M+H-H2O]+ 847.57826 300.3
[M+HCOO]- 909.57920 308.8
[M+CH3COO]- 923.59485 301.3
[M+Na-2H]- 885.55567 311.5
[M]+ 864.58045 298.8
[M]- 864.58155 298.8
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.