CID 171120935

Parisvanioside d

Structural Information

Molecular Formula
C40H64O14
SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5C4=C[C@H]([C@@]6([C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)O)OC)C)C)OC1
InChI
InChI=1S/C40H64O14/c1-18-7-12-40(49-17-18)19(2)28-25(54-40)14-24-22-13-27(48-6)39(47)15-21(8-11-38(39,5)23(22)9-10-37(24,28)4)51-36-34(32(45)30(43)26(16-41)52-36)53-35-33(46)31(44)29(42)20(3)50-35/h13,18-21,23-36,41-47H,7-12,14-17H2,1-6H3/t18-,19+,20+,21+,23+,24+,25+,26-,27-,28+,29+,30-,31-,32+,33-,34-,35+,36-,37+,38-,39+,40-/m1/s1
InChIKey
XBOYTQOODRPCJC-LKNFVYQKSA-N
Compound name
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18R,19R)-18-hydroxy-19-methoxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-1(20)-ene-6,2'-oxane]-16-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.4296 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.43688 278.3
[M+Na]+ 791.41882 279.2
[M-H]- 767.42232 273.6
[M+NH4]+ 786.46342 278.6
[M+K]+ 807.39276 282.5
[M+H-H2O]+ 751.42686 273.4
[M+HCOO]- 813.42780 279.6
[M+CH3COO]- 827.44345 282.6
[M+Na-2H]- 789.40427 295.4
[M]+ 768.42905 279.3
[M]- 768.43015 279.3
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.