CID 479223

[(3r,5r,10s,13r,17r)-11-(ethoxycarbonylamino)-17-(4-methoxy-1-methyl-4-oxo-butyl)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate

Structural Information

Molecular Formula
C35H47NO7
SMILES
CCOC(=O)NC1=C2C(CC[C@H]3[C@@]2(CC[C@H](C3)OC(=O)C4=CC=CC=C4)C)C5CC[C@@H]([C@]5(C1=O)C)C(C)CCC(=O)OC
InChI
InChI=1S/C35H47NO7/c1-6-42-33(40)36-30-29-25(27-16-15-26(35(27,4)31(30)38)21(2)12-17-28(37)41-5)14-13-23-20-24(18-19-34(23,29)3)43-32(39)22-10-8-7-9-11-22/h7-11,21,23-27H,6,12-20H2,1-5H3,(H,36,40)/t21?,23-,24-,25?,26-,27?,34+,35-/m1/s1
InChIKey
ALTRUFUESFJGRQ-FKAXSLIYSA-N
Compound name
[(3R,5R,10S,13R,17R)-11-(ethoxycarbonylamino)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-12-oxo-1,2,3,4,5,6,7,8,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.33527 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.34255 243.2
[M+Na]+ 616.32449 242.1
[M-H]- 592.32799 248.1
[M+NH4]+ 611.36909 253.1
[M+K]+ 632.29843 239.6
[M+H-H2O]+ 576.33253 234.9
[M+HCOO]- 638.33347 247.8
[M+CH3COO]- 652.34912 263.9
[M+Na-2H]- 614.30994 236.2
[M]+ 593.33472 242.7
[M]- 593.33582 242.7
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.