CID 101642417

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

Structural Information

Molecular Formula
C31H48O9
SMILES
CC(=O)O[C@H]1C[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@]4(C3=CC(=O)[C@@H]2C[C@H]1O)O)[C@](C)([C@@H](CCC(C)(C)O)OC(=O)C)O)C)C
InChI
InChI=1S/C31H48O9/c1-17(32)39-24-16-28(5)19-8-12-29(6)25(30(7,37)26(40-18(2)33)10-11-27(3,4)36)9-13-31(29,38)20(19)14-22(34)21(28)15-23(24)35/h14,19,21,23-26,35-38H,8-13,15-16H2,1-7H3/t19-,21-,23+,24-,25-,26+,28+,29+,30+,31+/m0/s1
InChIKey
HQRLMIKTLOTLSQ-ZEUSBXCESA-N
Compound name
[(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R,3R)-3-acetyloxy-2,6-dihydroxy-6-methylheptan-2-yl]-3,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

564.32983 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.33711 232.0
[M+Na]+ 587.31905 232.3
[M-H]- 563.32255 229.1
[M+NH4]+ 582.36365 243.7
[M+K]+ 603.29299 231.5
[M+H-H2O]+ 547.32709 230.9
[M+HCOO]- 609.32803 227.7
[M+CH3COO]- 623.34368 249.3
[M+Na-2H]- 585.30450 231.4
[M]+ 564.32928 231.7
[M]- 564.33038 231.7
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

patents stripe