CID 6474263

[(2s,3s,5r)-3-azido-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl 2-cyanoethyl [17-[(e)-4-ethyl-1,5-dimethyl-hex-2-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl] phosphate

Structural Information

Molecular Formula
C42H63N6O7P
SMILES
CCC(/C=C/C(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OP(=O)(OCCC#N)OC[C@@H]5[C@H](C[C@@H](O5)N6C=C(C(=O)NC6=O)C)N=[N+]=[N-])C)C)C(C)C
InChI
InChI=1S/C42H63N6O7P/c1-8-29(26(2)3)11-10-27(4)33-14-15-34-32-13-12-30-22-31(16-18-41(30,6)35(32)17-19-42(33,34)7)55-56(51,52-21-9-20-43)53-25-37-36(46-47-44)23-38(54-37)48-24-28(5)39(49)45-40(48)50/h10-12,24,26-27,29,31-38H,8-9,13-19,21-23,25H2,1-7H3,(H,45,49,50)/b11-10+/t27?,29?,31?,32?,33?,34?,35?,36-,37+,38+,41?,42?,56?/m0/s1
InChIKey
MBNODJBNLPYROQ-IFZWYBGLSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-cyanoethyl [17-[(E)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

794.4496 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.45688 283.1
[M+Na]+ 817.43882 286.6
[M-H]- 793.44232 277.4
[M+NH4]+ 812.48342 284.1
[M+K]+ 833.41276 281.9
[M+H-H2O]+ 777.44686 261.7
[M+HCOO]- 839.44780 284.9
[M+CH3COO]- 853.46345 298.4
[M+Na-2H]- 815.42427 301.5
[M]+ 794.44905 306.1
[M]- 794.45015 306.1
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.