CID 21768850

[(2r,3r)-6-acetyloxy-2-hydroxy-6-methyl-2-[(2s,3r,5r,9r,10r,13r,14s,17s)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] benzoate

Structural Information

Molecular Formula
C36H50O9
SMILES
CC(=O)OC(C)(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C36H50O9/c1-21(37)45-32(2,3)15-14-30(44-31(41)22-10-8-7-9-11-22)35(6,42)29-13-17-36(43)24-18-26(38)25-19-27(39)28(40)20-33(25,4)23(24)12-16-34(29,36)5/h7-11,18,23,25,27-30,39-40,42-43H,12-17,19-20H2,1-6H3/t23-,25-,27+,28-,29-,30+,33+,34+,35+,36+/m0/s1
InChIKey
IZIFJCWKPSZQQU-WRAFMZOWSA-N
Compound name
[(2R,3R)-6-acetyloxy-2-hydroxy-6-methyl-2-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.34546 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.35274 248.1
[M+Na]+ 649.33468 247.0
[M-H]- 625.33818 248.0
[M+NH4]+ 644.37928 256.5
[M+K]+ 665.30862 246.0
[M+H-H2O]+ 609.34272 243.8
[M+HCOO]- 671.34366 243.3
[M+CH3COO]- 685.35931 259.8
[M+Na-2H]- 647.32013 246.7
[M]+ 626.34491 246.7
[M]- 626.34601 246.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.