CID 171120928

Pariposide b

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@@](CO9)(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/c1-20-6-11-44(54-17-20)21(2)28-24(60-44)14-27-39(28,4)9-8-26-40(5)10-7-23(15-42(40)12-13-43(26,27)62-61-42)56-37-34(59-36-31(49)30(48)29(47)22(3)55-36)32(50)33(25(16-45)57-37)58-38-35(51)41(52,18-46)19-53-38/h12-13,20-38,45-52H,6-11,14-19H2,1-5H3/t20-,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
GQUYKBYGBHOYJR-PXDMJJKMSA-N
Compound name
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S)-3,4-dihydroxy-4-(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

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.44783 288.8
[M+Na]+ 907.42977 286.5
[M-H]- 883.43327 284.9
[M+NH4]+ 902.47437 289.0
[M+K]+ 923.40371 296.8
[M+H-H2O]+ 867.43781 292.6
[M+HCOO]- 929.43875 289.7
[M+CH3COO]- 943.45440 292.2
[M+Na-2H]- 905.41522 303.2
[M]+ 884.44000 290.1
[M]- 884.44110 290.1
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.