CID 3011704

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

Structural Information

Molecular Formula
C34H43N5O10
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)[C@@H]3C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@@]6([C@H]5[C@H](C[C@@]4([C@H]3C(=O)C(OC)OC)C)O)C)N=[N+]=[N-]
InChI
InChI=1S/C34H43N5O10/c1-16-14-39(32(45)36-29(16)43)25-12-22(37-38-35)24(49-25)15-48-30(44)20-11-21-19-7-6-17-10-18(40)8-9-33(17,2)26(19)23(41)13-34(21,3)27(20)28(42)31(46-4)47-5/h8-10,14,19-27,31,41H,6-7,11-13,15H2,1-5H3,(H,36,43,45)/t19-,20+,21-,22-,23-,24+,25+,26+,27+,33-,34-/m0/s1
InChIKey
BBYWZEDUJYYZLV-UHAKZCSZSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (8S,9S,10R,11S,13S,14S,16R,17S)-17-(2,2-dimethoxyacetyl)-11-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

681.30096 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.30824 242.6
[M+Na]+ 704.29018 246.6
[M-H]- 680.29368 241.9
[M+NH4]+ 699.33478 245.7
[M+K]+ 720.26412 243.9
[M+H-H2O]+ 664.29822 229.6
[M+HCOO]- 726.29916 247.2
[M+CH3COO]- 740.31481 276.9
[M+Na-2H]- 702.27563 265.8
[M]+ 681.30041 270.6
[M]- 681.30151 270.6
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.