CID 3011705

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

Structural Information

Molecular Formula
C34H43N5O9
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)[C@H]3[C@]4(CC[C@@H]5[C@@]4(C[C@@H]([C@H]6[C@H]5CCC7=CC(=O)C=C[C@]67C)O)C)OC(O3)(C)C)N=[N+]=[N-]
InChI
InChI=1S/C34H43N5O9/c1-17-15-39(30(44)36-28(17)42)25-13-22(37-38-35)24(46-25)16-45-29(43)27-34(48-31(2,3)47-27)11-9-21-20-7-6-18-12-19(40)8-10-32(18,4)26(20)23(41)14-33(21,34)5/h8,10,12,15,20-27,41H,6-7,9,11,13-14,16H2,1-5H3,(H,36,42,44)/t20-,21-,22-,23-,24+,25+,26+,27-,32-,33-,34-/m0/s1
InChIKey
KOBKZDJHWHPHAN-SLUAETEBSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4R,5R,8'S,9'S,10'R,11'S,13'S,14'S)-11'-hydroxy-2,2,10',13'-tetramethyl-3'-oxospiro[1,3-dioxolane-5,17'-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene]-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

665.3061 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 666.31338 235.6
[M+Na]+ 688.29532 239.5
[M-H]- 664.29882 235.3
[M+NH4]+ 683.33992 239.0
[M+K]+ 704.26926 241.8
[M+H-H2O]+ 648.30336 227.3
[M+HCOO]- 710.30430 240.7
[M+CH3COO]- 724.31995 271.0
[M+Na-2H]- 686.28077 256.7
[M]+ 665.30555 259.6
[M]- 665.30665 259.6
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.