CID 162805805

[(2r,3r,4s,5s,6r)-2-[[(2r,3s,4s,5s,6r)-6-[(2s,3r,4s,5s,6r)-2-[(2s)-2,3-bis[(3r,7r,11r)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate

Structural Information

Molecular Formula
C61H118O21S
SMILES
C[C@H](CCC[C@H](C)CCCC(C)C)CCC[C@@H](C)CCOC[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)OS(=O)(=O)O)O)O)O)O)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChI
InChI=1S/C61H118O21S/c1-38(2)17-11-19-40(5)21-13-23-42(7)25-15-27-44(9)29-31-74-35-46(75-32-30-45(10)28-16-26-43(8)24-14-22-41(6)20-12-18-39(3)4)36-76-61-58(54(68)50(64)47(33-62)79-61)81-60-55(69)53(67)51(65)49(80-60)37-77-59-56(70)57(82-83(71,72)73)52(66)48(34-63)78-59/h38-70H,11-37H2,1-10H3,(H,71,72,73)/t40-,41-,42-,43-,44-,45-,46+,47-,48-,49-,50-,51-,52+,53+,54+,55+,56-,57+,58-,59-,60-,61+/m1/s1
InChIKey
DTQGAOWHNJMBBA-VHOSSFHWSA-N
Compound name
[(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5S,6R)-6-[(2S,3R,4S,5S,6R)-2-[(2S)-2,3-bis[(3R,7R,11R)-3,7,11,15-tetramethylhexadecoxy]propoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1218.7886 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1219.7959 337.1
[M+Na]+ 1241.7778 336.3
[M-H]- 1217.7813 339.9
[M+NH4]+ 1236.8224 338.2
[M+K]+ 1257.7518 327.1
[M+H-H2O]+ 1201.7859 326.8
[M+HCOO]- 1263.7868 337.9
[M+CH3COO]- 1277.8025 339.4
[M+Na-2H]- 1239.7633 371.0
[M]+ 1218.7881 351.1
[M]- 1218.7891 351.1
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.