CID 3003369

2s-(2,3-deoxy-3-adenosyl-(hydroxy)-phosphorylamino)-3-phenyl-propionic acid, methyl ester

Structural Information

Molecular Formula
C20H25N6O6P
SMILES
COC(=O)[C@H](CC1=CC=CC=C1)NP(=O)(O)OC[C@@H]2CC[C@@H](O2)N3C=NC4=C(N=CN=C43)N
InChI
InChI=1S/C20H25N6O6P/c1-30-20(27)15(9-13-5-3-2-4-6-13)25-33(28,29)31-10-14-7-8-16(32-14)26-12-24-17-18(21)22-11-23-19(17)26/h2-6,11-12,14-16H,7-10H2,1H3,(H2,21,22,23)(H2,25,28,29)/t14-,15-,16+/m0/s1
InChIKey
DDRKZNXICXYLPM-HRCADAONSA-N
Compound name
[(2S,5R)-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-N-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

476.15732 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.16460 203.1
[M+Na]+ 499.14654 205.5
[M-H]- 475.15004 207.3
[M+NH4]+ 494.19114 206.3
[M+K]+ 515.12048 205.2
[M+H-H2O]+ 459.15458 190.5
[M+HCOO]- 521.15552 222.6
[M+CH3COO]- 535.17117 235.9
[M+Na-2H]- 497.13199 201.8
[M]+ 476.15677 205.2
[M]- 476.15787 205.2
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.