CID 171120933

Parisvanioside b

Structural Information

Molecular Formula
C45H70O18
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]([C@@H](O9)C)O)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/C45H70O18/c1-19-7-12-45(54-18-19)20(2)28-24(61-45)15-27-41(28,5)10-9-26-42(6)11-8-23(16-43(42)13-14-44(26,27)63-62-43)57-40-37(60-39-34(52)32(50)30(48)22(4)56-39)35(53)36(25(17-46)58-40)59-38-33(51)31(49)29(47)21(3)55-38/h13-14,19-40,46-53H,7-12,15-18H2,1-6H3/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-,45-/m1/s1
InChIKey
SNESFABQMIVEGH-MSOQCQJDSA-N
Compound name
(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(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]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-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

898.45624 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.46352 289.5
[M+Na]+ 921.44546 287.5
[M-H]- 897.44896 284.1
[M+NH4]+ 916.49006 289.6
[M+K]+ 937.41940 295.2
[M+H-H2O]+ 881.45350 294.5
[M+HCOO]- 943.45444 290.4
[M+CH3COO]- 957.47009 292.9
[M+Na-2H]- 919.43091 308.0
[M]+ 898.45569 292.8
[M]- 898.45679 292.8
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.