CID 452708

134250-45-6

Structural Information

Molecular Formula
C16H25N6O8P
SMILES
CCOP(=O)(NCCC(=O)OC)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=O)NC2=O)C)N=[N+]=[N-]
InChI
InChI=1S/C16H25N6O8P/c1-4-28-31(26,18-6-5-14(23)27-3)29-9-12-11(20-21-17)7-13(30-12)22-8-10(2)15(24)19-16(22)25/h8,11-13H,4-7,9H2,1-3H3,(H,18,26)(H,19,24,25)/t11-,12+,13+,31?/m0/s1
InChIKey
KTHYNDKKTKUYBP-OAUZWUJESA-N
Compound name
methyl 3-[[[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-ethoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

460.14716 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.15444 197.9
[M+Na]+ 483.13638 200.6
[M-H]- 459.13988 203.2
[M+NH4]+ 478.18098 203.2
[M+K]+ 499.11032 196.3
[M+H-H2O]+ 443.14442 190.2
[M+HCOO]- 505.14536 226.2
[M+CH3COO]- 519.16101 233.8
[M+Na-2H]- 481.12183 203.4
[M]+ 460.14661 201.1
[M]- 460.14771 201.1
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.