CID 162961805

(2s,3r,4r,5r,6s)-2-[(2r,3r,4s,5s,6r)-5-[(2s,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1s,2r,4s,5'r,6r,7s,8r,9r,12r,13r,16s,18s)-5',7,9,13-tetramethylspiro[5,19,20-trioxahexacyclo[16.2.2.01,12.02,9.04,8.013,18]docos-21-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Structural Information

Molecular Formula
C44H68O18
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@]46C=C[C@@]7([C@@]5(CC[C@@H](C7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H](O9)CO)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)C)OO6)C)C)OC1
InChI
InChI=1S/C44H68O18/c1-19-6-11-44(53-18-19)20(2)28-23(60-44)14-27-40(28,4)9-8-26-41(5)10-7-22(15-42(41)12-13-43(26,27)62-61-42)55-39-36(59-37-33(51)31(49)29(47)21(3)54-37)34(52)35(25(17-46)57-39)58-38-32(50)30(48)24(16-45)56-38/h12-13,19-39,45-52H,6-11,14-18H2,1-5H3/t19-,20+,21+,22+,23+,24+,25-,26-,27-,28+,29+,30+,31-,32-,33-,34+,35-,36-,37+,38+,39-,40+,41-,42-,43-,44-/m1/s1
InChIKey
PZXXFFBCGKDHFB-QGMLVCNKSA-N
Compound name
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2R,4S,5'R,6R,7S,8R,9R,12R,13R,16S,18S)-5',7,9,13-tetramethylspiro[5,19,20-trioxahexacyclo[16.2.2.01,12.02,9.04,8.013,18]docos-21-ene-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

884.44055 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.44783 285.9
[M+Na]+ 907.42977 283.8
[M-H]- 883.43327 281.8
[M+NH4]+ 902.47437 286.3
[M+K]+ 923.40371 295.3
[M+H-H2O]+ 867.43781 290.4
[M+HCOO]- 929.43875 287.1
[M+CH3COO]- 943.45440 289.7
[M+Na-2H]- 905.41522 301.1
[M]+ 884.44000 287.9
[M]- 884.44110 287.9
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.