CID 100954815

16-[(2r,3r,4r,5s,6r)-6-(acetyloxymethyl)-5-[(2s,3r,4s,5s,6r)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,15-dihydroxyhexadecanoic acid

Structural Information

Molecular Formula
C36H64O18
SMILES
CCCC(CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OCC(CCCCCCCCCCCCC(C(=O)O)O)O)COC(=O)C)CO)O)O)O
InChI
InChI=1S/C36H64O18/c1-3-14-22(39)17-27(42)53-33-29(44)28(43)25(18-37)51-36(33)54-32-26(20-49-21(2)38)52-35(31(46)30(32)45)50-19-23(40)15-12-10-8-6-4-5-7-9-11-13-16-24(41)34(47)48/h22-26,28-33,35-37,39-41,43-46H,3-20H2,1-2H3,(H,47,48)/t22?,23?,24?,25-,26-,28-,29+,30-,31-,32-,33-,35-,36+/m1/s1
InChIKey
OUCYENMKGCGOOQ-IBHJGVIJSA-N
Compound name
16-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-(3-hydroxyhexanoyloxy)-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoxan-2-yl]oxy-2,15-dihydroxyhexadecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

784.40924 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.41652 264.0
[M+Na]+ 807.39846 261.6
[M-H]- 783.40196 261.3
[M+NH4]+ 802.44306 263.3
[M+K]+ 823.37240 256.6
[M+H-H2O]+ 767.40650 252.0
[M+HCOO]- 829.40744 264.6
[M+CH3COO]- 843.42309 285.5
[M+Na-2H]- 805.38391 289.9
[M]+ 784.40869 268.1
[M]- 784.40979 268.1
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.