CID 46872702

[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3s,5r,8r,9s,10r,13r,14s,17r)-14-hydroxy-13-methyl-17-(5-oxo-2h-furan-3-yl)-3-[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylate

Structural Information

Molecular Formula
C35H52O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O
InChI
InChI=1S/C35H52O15/c1-15-24(38)26(40)28(42)30(47-15)48-18-5-9-34(32(44)50-31-29(43)27(41)25(39)22(13-36)49-31)17(12-18)3-4-21-20(34)6-8-33(2)19(7-10-35(21,33)45)16-11-23(37)46-14-16/h11,15,17-22,24-31,36,38-43,45H,3-10,12-14H2,1-2H3/t15-,17+,18-,19+,20-,21+,22+,24-,25+,26+,27-,28+,29+,30-,31-,33+,34+,35-/m0/s1
InChIKey
TZDYBTCOMXAYIA-AGHFGJGCSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,5R,8R,9S,10R,13R,14S,17R)-14-hydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

712.3306 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.33788 259.9
[M+Na]+ 735.31982 260.5
[M-H]- 711.32332 255.8
[M+NH4]+ 730.36442 260.1
[M+K]+ 751.29376 264.4
[M+H-H2O]+ 695.32786 251.4
[M+HCOO]- 757.32880 261.4
[M+CH3COO]- 771.34445 264.9
[M+Na-2H]- 733.30527 276.5
[M]+ 712.33005 260.3
[M]- 712.33115 260.3
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.