CID 163107365

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

Structural Information

Molecular Formula
C31H48O7
SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@@H]4[C@@]3(C[C@@H]([C@@H](C4)OC(=O)C)OC(=O)C)C)C)O)[C@@H](CCC(C)C)O
InChI
InChI=1S/C31H48O7/c1-17(2)8-9-25(34)18(3)21-11-13-31(36)23-14-26(35)24-15-27(37-19(4)32)28(38-20(5)33)16-29(24,6)22(23)10-12-30(21,31)7/h14,17-18,21-22,24-25,27-28,34,36H,8-13,15-16H2,1-7H3/t18-,21+,22-,24+,25+,27+,28-,29+,30+,31+/m0/s1
InChIKey
BBLCXUCWSOCCBI-HDERFBHZSA-N
Compound name
[(2S,3R,5S,9R,10R,13R,14S,17R)-2-acetyloxy-14-hydroxy-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.34 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.34728 228.1
[M+Na]+ 555.32922 228.8
[M-H]- 531.33272 227.8
[M+NH4]+ 550.37382 242.5
[M+K]+ 571.30316 226.6
[M+H-H2O]+ 515.33726 224.7
[M+HCOO]- 577.33820 227.7
[M+CH3COO]- 591.35385 249.4
[M+Na-2H]- 553.31467 220.5
[M]+ 532.33945 227.4
[M]- 532.34055 227.4
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.