CID 134816151

[(3s,5s,8r,9s,10s,11s,12s,13s,14s,17s)-17-acetyl-3-[(2r,4r,5s,6r)-5-[(2s,3r,4r,5r,6r)-3,5-dihydroxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-12-[(e)-2-methylbut-2-enoyl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] benzoate

Structural Information

Molecular Formula
C46H66O14
SMILES
C/C=C(\C)/C(=O)O[C@@H]1[C@H]([C@H]2[C@@H](CC[C@@H]3[C@@]2(CC[C@@H](C3)O[C@H]4C[C@H]([C@@H]([C@H](O4)C)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)C)O)OC)O)O)C)[C@@]6([C@]1([C@H](CC6)C(=O)C)C)O)OC(=O)C7=CC=CC=C7
InChI
InChI=1S/C46H66O14/c1-9-23(2)41(51)60-40-38(58-42(52)27-13-11-10-12-14-27)34-31(46(53)20-18-30(24(3)47)45(40,46)7)16-15-28-21-29(17-19-44(28,34)6)57-33-22-32(48)37(26(5)55-33)59-43-36(50)39(54-8)35(49)25(4)56-43/h9-14,25-26,28-40,43,48-50,53H,15-22H2,1-8H3/b23-9+/t25-,26-,28+,29+,30-,31-,32-,33+,34-,35-,36-,37-,38+,39-,40-,43+,44+,45+,46+/m1/s1
InChIKey
OSKVMTZXGCHKMQ-VRIHYHRPSA-N
Compound name
[(3S,5S,8R,9S,10S,11S,12S,13S,14S,17S)-17-acetyl-3-[(2R,4R,5S,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-12-[(E)-2-methylbut-2-enoyl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

842.44525 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.45253 289.1
[M+Na]+ 865.43447 291.2
[M-H]- 841.43797 288.4
[M+NH4]+ 860.47907 290.3
[M+K]+ 881.40841 284.3
[M+H-H2O]+ 825.44251 276.5
[M+HCOO]- 887.44345 291.1
[M+CH3COO]- 901.45910 293.9
[M+Na-2H]- 863.41992 310.6
[M]+ 842.44470 300.5
[M]- 842.44580 300.5
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.