CID 171120932

Parisvanioside a

Structural Information

Molecular Formula
C39H58O14
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC=C5[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)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)OO6)C)C)OC1
InChI
InChI=1S/C39H58O14/c1-18-6-11-39(46-17-18)19(2)26-22(51-39)14-25-35(26,4)9-8-24-36(5)10-7-21(15-37(36)12-13-38(24,25)53-52-37)48-34-32(30(44)28(42)23(16-40)49-34)50-33-31(45)29(43)27(41)20(3)47-33/h8,12-13,18-23,25-34,40-45H,6-7,9-11,14-17H2,1-5H3/t18-,19+,20+,21+,22+,23-,25-,26+,27+,28-,29-,30+,31-,32-,33+,34-,35+,36-,37-,38-,39-/m1/s1
InChIKey
KGYWHCXOHCJLOI-CSQNHHEASA-N
Compound name
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1S,2R,4S,5'R,6R,7S,8R,9R,13R,16S,18S)-5',7,9,13-tetramethylspiro[5,19,20-trioxahexacyclo[16.2.2.01,12.02,9.04,8.013,18]docosa-11,21-diene-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

750.3826 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.38988 267.8
[M+Na]+ 773.37182 266.2
[M-H]- 749.37532 262.5
[M+NH4]+ 768.41642 267.9
[M+K]+ 789.34576 273.2
[M+H-H2O]+ 733.37986 269.4
[M+HCOO]- 795.38080 269.2
[M+CH3COO]- 809.39645 272.3
[M+Na-2H]- 771.35727 283.9
[M]+ 750.38205 271.1
[M]- 750.38315 271.1
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.