CID 134816596

[(3s,8s,9s,10r,11s,12s,13s,14r,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-8,14-dihydroxy-10,13-dimethyl-11-[(e)-2-methylbut-2-enoyl]oxy-2,3,4,7,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-12-yl] benzoate

Structural Information

Molecular Formula
C46H64O15
SMILES
C/C=C(\C)/C(=O)O[C@H]1[C@@H]2[C@]3(CC[C@@H](CC3=CC[C@]2([C@]4(CC[C@@H]([C@]4([C@@H]1OC(=O)C5=CC=CC=C5)C)C(=O)C)O)O)O[C@H]6C[C@H]([C@@H]([C@H](O6)C)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)C)O)OC)O)O)C
InChI
InChI=1S/C46H64O15/c1-9-23(2)40(51)59-37-38-43(6)18-16-29(58-32-22-31(48)35(26(5)56-32)60-42-34(50)36(55-8)33(49)25(4)57-42)21-28(43)15-19-45(38,53)46(54)20-17-30(24(3)47)44(46,7)39(37)61-41(52)27-13-11-10-12-14-27/h9-15,25-26,29-39,42,48-50,53-54H,16-22H2,1-8H3/b23-9+/t25-,26-,29+,30-,31-,32+,33-,34-,35-,36-,37+,38-,39-,42+,43+,44+,45+,46-/m1/s1
InChIKey
LVUXETQDMPROLH-XLNCFVJNSA-N
Compound name
[(3S,8S,9S,10R,11S,12S,13S,14R,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-8,14-dihydroxy-10,13-dimethyl-11-[(E)-2-methylbut-2-enoyl]oxy-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

856.4245 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 857.43178 286.4
[M+Na]+ 879.41372 289.2
[M-H]- 855.41722 286.6
[M+NH4]+ 874.45832 287.9
[M+K]+ 895.38766 280.8
[M+H-H2O]+ 839.42176 274.1
[M+HCOO]- 901.42270 288.8
[M+CH3COO]- 915.43835 291.7
[M+Na-2H]- 877.39917 308.1
[M]+ 856.42395 298.4
[M]- 856.42505 298.4
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.