CID 454275

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

Structural Information

Molecular Formula
C30H37N5O8
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COC(=O)[C@]3(CCC4C3(CC(C5C4CCC6=CC(=O)C=CC56C)O)C)O)N=[N+]=[N-]
InChI
InChI=1S/C30H37N5O8/c1-15-13-35(27(40)32-25(15)38)23-11-20(33-34-31)22(43-23)14-42-26(39)30(41)9-7-19-18-5-4-16-10-17(36)6-8-28(16,2)24(18)21(37)12-29(19,30)3/h6,8,10,13,18-24,37,41H,4-5,7,9,11-12,14H2,1-3H3,(H,32,38,40)/t18?,19?,20-,21?,22+,23+,24?,28?,29?,30-/m0/s1
InChIKey
ILIGYQXOGWNQLW-PGFBOIRGSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

595.2642 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.27148 230.6
[M+Na]+ 618.25342 233.2
[M-H]- 594.25692 238.1
[M+NH4]+ 613.29802 238.7
[M+K]+ 634.22736 225.4
[M+H-H2O]+ 578.26146 226.3
[M+HCOO]- 640.26240 238.1
[M+CH3COO]- 654.27805 256.6
[M+Na-2H]- 616.23887 233.1
[M]+ 595.26365 226.3
[M]- 595.26475 226.3
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.