CID 454273

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

Structural Information

Molecular Formula
C30H39N5O7
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)[C@H]3CCC4C3(CC(C5C4CCC6=CC(=O)CCC56C)O)C)N=[N+]=[N-]
InChI
InChI=1S/C30H39N5O7/c1-15-13-35(28(40)32-26(15)38)24-11-21(33-34-31)23(42-24)14-41-27(39)20-7-6-19-18-5-4-16-10-17(36)8-9-29(16,2)25(18)22(37)12-30(19,20)3/h10,13,18-25,37H,4-9,11-12,14H2,1-3H3,(H,32,38,40)/t18?,19?,20-,21+,22?,23-,24-,25?,29?,30?/m1/s1
InChIKey
NXOMXFSKUFPLJM-WTRYBGQWSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (17S)-11-hydroxy-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

581.285 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.29228 232.3
[M+Na]+ 604.27422 233.5
[M-H]- 580.27772 240.4
[M+NH4]+ 599.31882 239.6
[M+K]+ 620.24816 225.1
[M+H-H2O]+ 564.28226 227.4
[M+HCOO]- 626.28320 239.7
[M+CH3COO]- 640.29885 257.1
[M+Na-2H]- 602.25967 231.7
[M]+ 581.28445 225.9
[M]- 581.28555 225.9
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.