CID 171120934

Parisvanioside c

Structural Information

Molecular Formula
C39H62O14
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)O)C)C)OC1
InChI
InChI=1S/C39H62O14/c1-17-6-11-39(48-16-17)18(2)27-24(53-39)13-23-21-12-26(41)38(47)14-20(7-10-37(38,5)22(21)8-9-36(23,27)4)50-35-33(31(45)29(43)25(15-40)51-35)52-34-32(46)30(44)28(42)19(3)49-34/h12,17-20,22-35,40-47H,6-11,13-16H2,1-5H3/t17-,18+,19+,20+,22+,23+,24+,25-,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-,36+,37-,38+,39-/m1/s1
InChIKey
WAIICBQSNNMBJL-PGFKKBKISA-N
Compound name
(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-2-[(2R,4S,5'R,6R,7S,8R,9S,12S,13R,16S,18R,19R)-18,19-dihydroxy-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-4,5-dihydroxy-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

754.41394 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.42122 275.1
[M+Na]+ 777.40316 276.0
[M-H]- 753.40666 270.2
[M+NH4]+ 772.44776 275.3
[M+K]+ 793.37710 280.0
[M+H-H2O]+ 737.41120 270.3
[M+HCOO]- 799.41214 276.4
[M+CH3COO]- 813.42779 279.5
[M+Na-2H]- 775.38861 292.2
[M]+ 754.41339 276.0
[M]- 754.41449 276.0
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.