CID 102203989

[1-[3-acetyloxy-1-oxo-1-[(2r,3r,4r,5r)-2,3,4,5,6-pentahydroxyhexoxy]decan-5-yl]oxy-3-hydroxy-1-oxodecan-5-yl] 3,5-dihydroxydecanoate

Structural Information

Molecular Formula
C38H70O16
SMILES
CCCCCC(CC(CC(=O)OC(CCCCC)CC(CC(=O)OC(CCCCC)CC(CC(=O)OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)OC(=O)C)O)O)O
InChI
InChI=1S/C38H70O16/c1-5-8-11-14-26(41)17-27(42)19-35(47)53-29(15-12-9-6-2)18-28(43)20-36(48)54-30(16-13-10-7-3)21-31(52-25(4)40)22-34(46)51-24-33(45)38(50)37(49)32(44)23-39/h26-33,37-39,41-45,49-50H,5-24H2,1-4H3/t26?,27?,28?,29?,30?,31?,32-,33-,37-,38-/m1/s1
InChIKey
SYHANUPLAHQNHK-WPJBVWTLSA-N
Compound name
[1-[3-acetyloxy-1-oxo-1-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexoxy]decan-5-yl]oxy-3-hydroxy-1-oxodecan-5-yl] 3,5-dihydroxydecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

782.4664 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.47368 289.2
[M+Na]+ 805.45562 286.0
[M-H]- 781.45912 292.7
[M+NH4]+ 800.50022 299.4
[M+K]+ 821.42956 293.2
[M+H-H2O]+ 765.46366 287.1
[M+HCOO]- 827.46460 253.0
[M+CH3COO]- 841.48025 278.9
[M+Na-2H]- 803.44107 269.6
[M]+ 782.46585 289.3
[M]- 782.46695 289.3
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.