CID 479220

[(3r,5r,10s,13r,17r)-11-amino-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
C32H43NO5
SMILES
CC(CCC(=O)OC)[C@H]1CCC2[C@@]1(C(=O)C(=C3C2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C5=CC=CC=C5)C)N)C
InChI
InChI=1S/C32H43NO5/c1-19(10-15-26(34)37-4)24-13-14-25-23-12-11-21-18-22(38-30(36)20-8-6-5-7-9-20)16-17-31(21,2)27(23)28(33)29(35)32(24,25)3/h5-9,19,21-25H,10-18,33H2,1-4H3/t19?,21-,22-,23?,24-,25?,31+,32-/m1/s1
InChIKey
URNYRPARVZDDIM-BKKOHOGVSA-N
Compound name
[(3R,5R,10S,13R,17R)-11-amino-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

521.31415 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.32143 229.6
[M+Na]+ 544.30337 230.5
[M-H]- 520.30687 234.8
[M+NH4]+ 539.34797 242.7
[M+K]+ 560.27731 226.1
[M+H-H2O]+ 504.31141 221.2
[M+HCOO]- 566.31235 235.3
[M+CH3COO]- 580.32800 251.7
[M+Na-2H]- 542.28882 222.7
[M]+ 521.31360 225.8
[M]- 521.31470 225.8
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.