CID 460249

3'-azido-3'-deoxythymidine-5'-[(cholest-5-en-3.beta.-yl (.beta.-cyanoethyl)] phosphate

Structural Information

Molecular Formula
C40H61N6O7P
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(OCCC#N)OC3CCC4(C5CCC6(C(C5CC=C4C3)CCC6C(C)CCCC(C)C)C)C)N=[N+]=[N-]
InChI
InChI=1S/C40H61N6O7P/c1-25(2)9-7-10-26(3)31-13-14-32-30-12-11-28-21-29(15-17-39(28,5)33(30)16-18-40(31,32)6)53-54(49,50-20-8-19-41)51-24-35-34(44-45-42)22-36(52-35)46-23-27(4)37(47)43-38(46)48/h11,23,25-26,29-36H,7-10,12-18,20-22,24H2,1-6H3,(H,43,47,48)/t26?,29?,30?,31?,32?,33?,34-,35+,36+,39?,40?,54?/m0/s1
InChIKey
CUEVPTOFCYRELU-KUUXHENHSA-N
Compound name
[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-cyanoethyl [10,13-dimethyl-17-(6-methylheptan-2-yl)-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

768.43396 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.44124 267.7
[M+Na]+ 791.42318 266.2
[M-H]- 767.42668 270.8
[M+NH4]+ 786.46778 267.3
[M+K]+ 807.39712 254.4
[M+H-H2O]+ 751.43122 253.9
[M+HCOO]- 813.43216 272.5
[M+CH3COO]- 827.44781 294.3
[M+Na-2H]- 789.40863 297.7
[M]+ 768.43341 259.5
[M]- 768.43451 259.5
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.