CID 14495943

3-[3-[(2r,3r,4r,5r,6s)-3-[(2s,3r,4r,5r,6s)-3-[(e)-dec-2-enoyl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid

Structural Information

Molecular Formula
C42H74O14
SMILES
CCCCCCC/C=C/C(=O)O[C@@H]1[C@@H]([C@H]([C@@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H](O[C@H]2OC(CCCCCCC)CC(=O)OC(CCCCCCC)CC(=O)O)C)O)O)C)O)O
InChI
InChI=1S/C42H74O14/c1-6-9-12-15-16-19-22-25-33(45)55-39-37(49)35(47)29(5)52-42(39)56-40-38(50)36(48)28(4)51-41(40)54-31(24-21-18-14-11-8-3)27-34(46)53-30(26-32(43)44)23-20-17-13-10-7-2/h22,25,28-31,35-42,47-50H,6-21,23-24,26-27H2,1-5H3,(H,43,44)/b25-22+/t28-,29-,30?,31?,35-,36-,37+,38+,39+,40+,41-,42-/m0/s1
InChIKey
PTDAXISVTVRQGK-XTEQUWNSSA-N
Compound name
3-[3-[(2R,3R,4R,5R,6S)-3-[(2S,3R,4R,5R,6S)-3-[(E)-dec-2-enoyl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxydecanoyloxy]decanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.5079 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.51518 284.6
[M+Na]+ 825.49712 286.8
[M-H]- 801.50062 285.2
[M+NH4]+ 820.54172 291.2
[M+K]+ 841.47106 288.2
[M+H-H2O]+ 785.50516 287.6
[M+HCOO]- 847.50610 294.1
[M+CH3COO]- 861.52175 295.6
[M+Na-2H]- 823.48257 264.8
[M]+ 802.50735 284.1
[M]- 802.50845 284.1
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.