CID 452570

L-alanine, n-(3'-azido-3'-deoxy-p-ethyl-5'-thymidylyl)-, methyl ester, (r)-

Structural Information

Molecular Formula
C16H25N6O8P
SMILES
CCOP(=O)(N[C@@H](C)C(=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/c1-5-28-31(26,20-10(3)15(24)27-4)29-8-12-11(19-21-17)6-13(30-12)22-7-9(2)14(23)18-16(22)25/h7,10-13H,5-6,8H2,1-4H3,(H,20,26)(H,18,23,25)/t10-,11-,12+,13+,31?/m0/s1
InChIKey
VFPSGUHEGHZQNN-DCTPOCMDSA-N
Compound name
methyl (2S)-2-[[[(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

2
References

0
Patents

460.14716 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.15444 197.7
[M+Na]+ 483.13638 200.2
[M-H]- 459.13988 203.1
[M+NH4]+ 478.18098 225.7
[M+K]+ 499.11032 196.6
[M+H-H2O]+ 443.14442 190.4
[M+HCOO]- 505.14536 225.1
[M+CH3COO]- 519.16101 234.5
[M+Na-2H]- 481.12183 202.3
[M]+ 460.14661 200.4
[M]- 460.14771 200.4
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.