CID 134816255

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

Structural Information

Molecular Formula
C43H60O15
SMILES
C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2O)O[C@H]3CC[C@@]4([C@H]5[C@@H]([C@H]([C@@]6([C@H](CC[C@@]6([C@@]5(CC=C4C3)O)O)C(=O)C)C)OC(=O)C7=CC=CC=C7)OC(=O)C)C)C)O)OC)O
InChI
InChI=1S/C43H60O15/c1-21(44)28-15-18-43(51)41(28,6)37(58-38(49)25-11-9-8-10-12-25)35(55-24(4)45)36-40(5)16-14-27(19-26(40)13-17-42(36,43)50)56-30-20-29(46)33(23(3)53-30)57-39-32(48)34(52-7)31(47)22(2)54-39/h8-13,22-23,27-37,39,46-48,50-51H,14-20H2,1-7H3/t22-,23-,27+,28-,29-,30+,31-,32-,33-,34-,35+,36-,37-,39+,40+,41+,42+,43-/m1/s1
InChIKey
KXQBBTVEQDUZAF-ONNXMNGXSA-N
Compound name
[(3S,8S,9S,10R,11S,12S,13S,14R,17S)-17-acetyl-11-acetyloxy-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-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

816.39325 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.40053 279.9
[M+Na]+ 839.38247 282.9
[M-H]- 815.38597 279.1
[M+NH4]+ 834.42707 281.2
[M+K]+ 855.35641 275.2
[M+H-H2O]+ 799.39051 268.1
[M+HCOO]- 861.39145 282.3
[M+CH3COO]- 875.40710 285.3
[M+Na-2H]- 837.36792 300.7
[M]+ 816.39270 289.8
[M]- 816.39380 289.8
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.