CID 163109581

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

Structural Information

Molecular Formula
C29H46O5
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@@H]4[C@@]3(C[C@@H]([C@@H](C4)O)OC(=O)C)C)C)[C@@H](CCC(C)C)O
InChI
InChI=1S/C29H46O5/c1-16(2)7-10-24(31)17(3)20-8-9-21-19-13-25(32)23-14-26(33)27(34-18(4)30)15-29(23,6)22(19)11-12-28(20,21)5/h13,16-17,20-24,26-27,31,33H,7-12,14-15H2,1-6H3/t17-,20+,21-,22-,23+,24+,26+,27-,28+,29+/m0/s1
InChIKey
IAZDMCZKCXIPPW-LEMQEMIMSA-N
Compound name
[(2S,3R,5S,9R,10R,13R,14R,17R)-3-hydroxy-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.33453 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.34181 219.4
[M+Na]+ 497.32375 220.2
[M-H]- 473.32725 219.4
[M+NH4]+ 492.36835 234.5
[M+K]+ 513.29769 216.1
[M+H-H2O]+ 457.33179 214.9
[M+HCOO]- 519.33273 220.2
[M+CH3COO]- 533.34838 240.0
[M+Na-2H]- 495.30920 210.9
[M]+ 474.33398 215.6
[M]- 474.33508 215.6
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.