CID 21589288

Linckoside e

Structural Information

Molecular Formula
C39H66O14
SMILES
C[C@H](CC[C@H](CO[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)C(C)C)[C@H]2[C@H]([C@@H]([C@@H]3[C@@]2(CC[C@H]4[C@]3(C[C@H](C5=C[C@H](CC[C@]45C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)OC)O)O)C)O)O
InChI
InChI=1S/C39H66O14/c1-18(2)20(16-50-35-32(47)29(44)25(15-40)53-35)8-7-19(3)27-30(45)31(46)34-38(27,5)12-10-26-37(4)11-9-21(13-22(37)23(41)14-39(26,34)48)52-36-33(49-6)28(43)24(42)17-51-36/h13,18-21,23-36,40-48H,7-12,14-17H2,1-6H3/t19-,20-,21+,23-,24-,25+,26-,27+,28+,29+,30-,31+,32-,33-,34-,35-,36+,37+,38-,39+/m1/s1
InChIKey
RXEVFYIKXANEMM-GBAXDRPOSA-N
Compound name
(3S,6R,8S,9R,10R,13R,14S,15R,16R,17R)-17-[(2R,5S)-5-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-methylheptan-2-yl]-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

758.44525 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.45253 268.3
[M+Na]+ 781.43447 270.5
[M-H]- 757.43797 266.4
[M+NH4]+ 776.47907 269.4
[M+K]+ 797.40841 271.4
[M+H-H2O]+ 741.44251 257.8
[M+HCOO]- 803.44345 270.6
[M+CH3COO]- 817.45910 273.8
[M+Na-2H]- 779.41992 286.9
[M]+ 758.44470 273.3
[M]- 758.44580 273.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.