CID 479221

[(3r,5r,10s,13r,17r)-11-(benzyloxycarbonylamino)-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
C40H49NO7
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)NC(=O)OCC6=CC=CC=C6)C
InChI
InChI=1S/C40H49NO7/c1-25(15-20-33(42)46-4)31-18-19-32-30-17-16-28-23-29(48-37(44)27-13-9-6-10-14-27)21-22-39(28,2)34(30)35(36(43)40(31,32)3)41-38(45)47-24-26-11-7-5-8-12-26/h5-14,25,28-32H,15-24H2,1-4H3,(H,41,45)/t25?,28-,29-,30?,31-,32?,39+,40-/m1/s1
InChIKey
QBOZRQWOSGTZBC-DDIIQGCUSA-N
Compound name
[(3R,5R,10S,13R,17R)-17-(5-methoxy-5-oxopentan-2-yl)-10,13-dimethyl-12-oxo-11-(phenylmethoxycarbonylamino)-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

655.3509 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.35818 258.2
[M+Na]+ 678.34012 255.6
[M-H]- 654.34362 265.5
[M+NH4]+ 673.38472 264.5
[M+K]+ 694.31406 252.6
[M+H-H2O]+ 638.34816 247.0
[M+HCOO]- 700.34910 262.1
[M+CH3COO]- 714.36475 273.9
[M+Na-2H]- 676.32557 250.4
[M]+ 655.35035 256.2
[M]- 655.35145 256.2
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.