CID 454274

[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl (17s)-16-cyano-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate

Structural Information

Molecular Formula
C31H36N6O7
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)[C@H]3C(CC4C3(CC(C5C4CCC6=CC(=O)C=CC56C)O)C)C#N)N=[N+]=[N-]
InChI
InChI=1S/C31H36N6O7/c1-15-13-37(29(42)34-27(15)40)24-10-21(35-36-33)23(44-24)14-43-28(41)25-16(12-32)8-20-19-5-4-17-9-18(38)6-7-30(17,2)26(19)22(39)11-31(20,25)3/h6-7,9,13,16,19-26,39H,4-5,8,10-11,14H2,1-3H3,(H,34,40,42)/t16?,19?,20?,21-,22?,23+,24+,25+,26?,30?,31?/m0/s1
InChIKey
OKRHRZHHNPBYMD-AGVBVDJYSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (17S)-16-cyano-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-17-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

604.2645 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.27178 242.5
[M+Na]+ 627.25372 248.5
[M-H]- 603.25722 248.2
[M+NH4]+ 622.29832 247.8
[M+K]+ 643.22766 234.3
[M+H-H2O]+ 587.26176 231.1
[M+HCOO]- 649.26270 248.1
[M+CH3COO]- 663.27835 265.4
[M+Na-2H]- 625.23917 240.8
[M]+ 604.26395 233.1
[M]- 604.26505 233.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.